************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:25:51 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.25120796 Isotope 1 1 : 0.00000000 0.00000000 1.74879204 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] H 1 1.0000 17 15 [5s2p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 4.0000 65 50 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.2512079643 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.7487920357 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.987087 0.000000 1.000000 0.000000 IC 0.987087 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 511990.19 MHz ( 17.078155 cm-1) @ Nuclear repulsion energy : 1.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 24 11 11 4 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 H s 36 18 H s 37 19 H s 38 20 H pz 41 21 H pz 44 22 H dxx 45 23 H dyy 48 24 H dzz 50 Symmetry B1 ( 2) 25 Li px 5 26 Li px 8 27 Li px 11 28 Li dxz 16 29 Li dxz 22 30 Li fxxx 26 31 Li fxyy 29 32 Li fxzz 31 33 H px 39 34 H px 42 35 H dxz 47 Symmetry B2 ( 3) 36 Li py 6 37 Li py 9 38 Li py 12 39 Li dyz 18 40 Li dyz 24 41 Li fxxy 27 42 Li fyyy 32 43 Li fyzz 34 44 H py 40 45 H py 43 46 H dyz 49 Symmetry A2 ( 4) 47 Li dxy 15 48 Li dxy 21 49 Li fxyz 30 50 H dxy 46 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.99516814 2.52946495 8.43738688 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 190386 ( 23.4% ) HERMIT - Megabytes written: 2.185 Time used in TWOINT is 0.26 seconds Total CPU time used in HERMIT: 0.28 seconds Total wall time used in HERMIT: 0.08 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.513478 -0.562599 -0.161722 -0.066201 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:25:51 2019 Host name : nazare079.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -7.87952617385 7.46D-01 -7.88D+00 2 0 0 0 Virial theorem: -V/T = 1.922041 @ MULPOP Li 0.58; H -0.58; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.90898584252 1.50D-01 -2.95D-02 2 0 0 0 Virial theorem: -V/T = 1.947904 @ MULPOP Li 0.17; H -0.17; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.91200541842 3.63D-02 -3.02D-03 2 0 0 0 Virial theorem: -V/T = 1.951244 @ MULPOP Li 0.06; H -0.06; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.91243286700 9.85D-03 -4.27D-04 2 0 0 0 Virial theorem: -V/T = 1.951851 @ MULPOP Li 0.04; H -0.04; ----------------------------------------------------------------------------- @ 5 -7.91248755263 1.99D-03 -5.47D-05 2 0 0 0 Virial theorem: -V/T = 1.952000 @ MULPOP Li 0.05; H -0.05; ----------------------------------------------------------------------------- @ 6 -7.91249005149 3.18D-04 -2.50D-06 2 0 0 0 Virial theorem: -V/T = 1.952047 @ MULPOP Li 0.05; H -0.05; ----------------------------------------------------------------------------- @ 7 -7.91249010270 2.55D-05 -5.12D-08 2 0 0 0 Virial theorem: -V/T = 1.952057 @ MULPOP Li 0.05; H -0.05; ----------------------------------------------------------------------------- @ 8 -7.91249010290 2.96D-06 -1.95D-10 2 0 0 0 Virial theorem: -V/T = 1.952057 @ MULPOP Li 0.05; H -0.05; ----------------------------------------------------------------------------- @ 9 -7.91249010290 4.65D-07 -3.33D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.912490102900 4.65D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.42239347 -0.32181924 0.00633603 0.06607455 0.10861290 0.20734779 0.23532865 0.25690778 0.38742843 0.51756420 0.63795635 0.73566650 0.78708708 0.79647621 1.03281654 1.33602054 1.45336008 1.93076674 2.82539316 3.76770856 4.24993706 4.75855231 2 B1 0.03704852 0.12809589 0.23851701 0.37720167 0.72723678 0.73181058 0.76735663 0.95520039 1.60304307 3.75952408 4.64094737 3 B2 0.03704852 0.12809589 0.23851701 0.37720167 0.72723678 0.73181058 0.76735663 0.95520039 1.60304307 3.75952408 4.64094737 4 A2 0.23532865 0.73566650 0.78708708 3.76770856 E(LUMO) : 0.00633603 au (symmetry 1) - E(HOMO) : -0.32181924 au (symmetry 1) ------------------------------------------ gap : 0.32815526 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.180 0.024 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.912490102900 @ Nuclear repulsion: 1.500000000000 @ Electronic energy: -9.412490102900 @ Final gradient norm: 0.000000464836 Date and time (Linux) : Wed Oct 9 17:25:51 2019 Host name : nazare079.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 0.9888 -0.0106 -0.0270 0.0074 0.0556 -0.0901 -0.0000 2 Li :s -0.0333 1.0339 0.1118 0.0364 0.9094 -0.6816 -0.0000 3 Li :s -0.0314 -0.1618 -0.2944 1.5631 0.9536 0.1658 0.0000 4 Li :s 0.0153 -0.4504 1.1490 -1.0079 -2.8622 0.9826 -0.0000 5 Li :pz -0.1311 1.1661 -0.3333 0.4258 -0.8811 0.3009 0.0000 6 Li :pz 0.0645 -0.5075 0.1386 1.3195 -0.3281 -0.6985 -0.0000 7 Li :pz 0.0511 -0.4454 -0.4196 -1.5876 0.7752 0.2777 -0.0000 8 Li :dxx 0.0061 -0.0225 0.0229 0.0088 -0.0269 0.1665 0.1250 9 Li :dyy 0.0061 -0.0225 0.0229 0.0088 -0.0269 0.1665 -0.1250 10 Li :dzz -0.0017 0.0272 0.0199 -0.0358 -0.1015 -0.0421 -0.0000 11 Li :dxx 0.0046 -0.0268 -0.0858 -0.0450 0.2911 -0.4197 -0.5840 12 Li :dyy 0.0046 -0.0268 -0.0858 -0.0450 0.2911 -0.4197 0.5840 13 Li :dzz 0.0044 -0.0140 -0.0189 0.3031 0.4326 0.6444 0.0000 14 Li :fxxz 0.0028 -0.0102 -0.0007 -0.0026 0.0268 0.1021 0.0238 15 Li :fyyz 0.0028 -0.0102 -0.0007 -0.0026 0.0268 0.1021 -0.0238 16 Li :fzzz 0.0007 0.0022 0.0018 0.0124 0.0167 0.0961 0.0000 17 H :s 0.0375 0.8577 -0.1161 0.0811 -0.0617 0.2829 -0.0000 18 H :s 0.0175 -0.2169 0.0032 0.2331 0.2488 0.0622 -0.0000 19 H :s -0.0030 -0.1422 -0.1455 -1.6126 0.0223 -1.1858 -0.0000 21 H :pz -0.0065 -0.0121 0.0062 -0.0190 -0.0730 -0.1257 0.0000 24 H :dzz -0.0001 0.0070 -0.0005 -0.0079 -0.0010 0.0159 0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0355 0.1181 -0.1306 0.1332 -0.0000 2 Li :s -0.2158 -0.5706 -0.3266 0.4686 -0.0000 3 Li :s 6.4476 0.5939 9.6528 2.7895 0.0000 4 Li :s -0.5350 -1.8237 0.2734 -0.6157 0.0000 5 Li :pz -0.3639 -0.0830 4.4406 1.8358 0.0000 6 Li :pz 4.6826 -0.1645 1.0050 0.6714 -0.0000 7 Li :pz -0.9319 0.1618 -2.0010 -1.0241 -0.0000 8 Li :dxx 0.0917 -0.0744 0.2406 -0.5189 0.6059 9 Li :dyy 0.0917 -0.0744 0.2406 -0.5189 -0.6059 10 Li :dzz -0.1043 -0.4095 -0.0810 0.3853 -0.0000 11 Li :dxx -0.3523 0.6974 -0.6874 0.1893 -0.3888 12 Li :dyy -0.3523 0.6974 -0.6874 0.1893 0.3888 13 Li :dzz 1.2552 1.0268 1.2052 -0.1196 0.0000 14 Li :fxxz 0.0671 0.1309 0.4237 -0.0457 -0.2798 15 Li :fyyz 0.0671 0.1309 0.4237 -0.0457 0.2798 16 Li :fzzz 0.0942 0.0865 0.3451 -0.1518 0.0000 17 H :s -0.6939 -0.3806 -0.3392 0.0831 -0.0000 18 H :s 1.1078 0.9104 1.5819 0.7082 0.0000 19 H :s -7.7434 -0.9190 -12.6650 -3.2016 -0.0000 20 H :pz 0.0029 0.0181 -0.0241 -0.0276 -0.0000 21 H :pz -0.0303 -0.1843 -0.1015 0.3280 0.0000 22 H :dxx -0.0339 -0.0194 -0.0405 -0.0431 0.0038 23 H :dyy -0.0339 -0.0194 -0.0405 -0.0431 -0.0038 24 H :dzz -0.0363 -0.0129 -0.0440 -0.0555 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3586 -0.3126 0.0878 -3.5874 1.2983 -0.2320 -0.0000 2 Li :px -0.5005 -1.6093 0.1472 4.0467 -0.7900 0.0811 0.0000 3 Li :px 1.0167 1.2453 -0.1059 0.6170 -0.4707 0.1020 0.0000 4 Li :dxz 0.0271 -0.0205 -0.3360 0.0880 1.4743 0.7373 -0.0000 5 Li :dxz -0.0920 0.1879 1.1648 0.0058 -0.7415 -0.5864 0.0000 6 Li :fxxx 0.0160 0.0582 0.0144 -0.1967 -0.1216 0.1379 -0.2041 7 Li :fxyy 0.0160 0.0582 0.0144 -0.1967 -0.1216 0.1379 0.6124 8 Li :fxzz 0.0216 0.0515 -0.0769 -0.2111 0.5192 -0.5588 -0.0000 9 H :px 0.0025 -0.0027 -0.0021 -0.0104 0.0567 -0.0194 -0.0000 10 H :px -0.0065 -0.0054 0.1324 -0.0068 -0.5102 0.2623 0.0000 11 H :dxz 0.0001 -0.0027 -0.0124 0.0092 0.0226 0.0037 0.0000 Orbital 8 9 10 1 Li :px -5.4946 -5.9423 2.2339 2 Li :px 1.3877 3.3049 -0.9822 3 Li :px 2.5318 2.2314 -0.9082 4 Li :dxz 0.1500 -1.6974 0.2353 5 Li :dxz -0.0232 0.3418 -0.1726 6 Li :fxxx 0.4242 0.1497 -0.0867 7 Li :fxyy 0.4242 0.1497 -0.0867 8 Li :fxzz 0.4684 -0.5503 -0.1218 9 H :px 0.0154 -0.1410 -0.3884 10 H :px -0.1927 2.5419 0.0609 11 H :dxz -0.0096 -0.0206 1.0070 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3586 -0.3126 0.0878 -3.5874 1.2983 -0.2320 -0.0000 2 Li :py -0.5005 -1.6093 0.1472 4.0467 -0.7900 0.0811 0.0000 3 Li :py 1.0167 1.2453 -0.1059 0.6170 -0.4707 0.1020 0.0000 4 Li :dyz 0.0271 -0.0205 -0.3360 0.0880 1.4743 0.7373 -0.0000 5 Li :dyz -0.0920 0.1879 1.1648 0.0058 -0.7415 -0.5864 -0.0000 6 Li :fxxy 0.0160 0.0582 0.0144 -0.1967 -0.1216 0.1379 0.6124 7 Li :fyyy 0.0160 0.0582 0.0144 -0.1967 -0.1216 0.1379 -0.2041 8 Li :fyzz 0.0216 0.0515 -0.0769 -0.2111 0.5192 -0.5588 -0.0000 9 H :py 0.0025 -0.0027 -0.0021 -0.0104 0.0567 -0.0194 -0.0000 10 H :py -0.0065 -0.0054 0.1324 -0.0068 -0.5102 0.2623 0.0000 11 H :dyz 0.0001 -0.0027 -0.0124 0.0092 0.0226 0.0037 0.0000 Orbital 8 9 10 1 Li :py -5.4946 -5.9423 2.2339 2 Li :py 1.3877 3.3049 -0.9822 3 Li :py 2.5318 2.2314 -0.9082 4 Li :dyz 0.1500 -1.6974 0.2353 5 Li :dyz -0.0232 0.3418 -0.1726 6 Li :fxxy 0.4242 0.1497 -0.0867 7 Li :fyyy 0.4242 0.1497 -0.0867 8 Li :fyzz 0.4684 -0.5503 -0.1218 9 H :py 0.0154 -0.1410 -0.3884 10 H :py -0.1927 2.5419 0.0609 11 H :dyz -0.0096 -0.0206 1.0070 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2500 -1.2118 -0.8097 -0.2398 2 Li :dxy 1.1681 0.7777 0.4618 0.0985 3 Li :fxyz -0.0476 0.5595 -0.8349 -0.2192 4 H :dxy 0.0065 -0.0076 0.0280 1.0463 Total CPU time used in SIRIUS : 0.24 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:25:51 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4224 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster MP2 energy : -7.9414036013580436 Iter. 1: Coupled cluster CC2 energy : -7.9414016955797528 Iter. 2: Coupled cluster CC2 energy : -7.9414602947343331 Iter. 3: Coupled cluster CC2 energy : -7.9414623365163166 Iter. 4: Coupled cluster CC2 energy : -7.9414613590785716 Iter. 5: Coupled cluster CC2 energy : -7.9414617401884406 Iter. 6: Coupled cluster CC2 energy : -7.9414617527002145 Iter. 7: Coupled cluster CC2 energy : -7.9414617483237286 CC2 energy converged to within 0.10D-07 is -7.941461748324 Final 2-norm of the CC vector function: 1.15566493D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9124901029 Total MP2 energy: -7.9414036014 Total CC2 energy: -7.9414617483 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1550849963 4.2200774203 2 0.2505169723 6.8169135839 3 0.2730007345 7.4287278774 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.786376751996626 @@ 1 2 -7.690944776041748 @@ 1 3 -7.668461013776241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4656 % Double Excitation Contribution : 3.5344 % ||T1||/||T2|| : 5.2243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.884751 | | 1 1 | 2 1 | 2 | | -0.205271 | | 1 1 | 3 1 | 3 | | 0.344405 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.071497 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.092462 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.071544 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.066794 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.059927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196434 Printed all double excitations greater than 0.037600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1988 % Double Excitation Contribution : 3.8012 % ||T1||/||T2|| : 5.0307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.905780 | | 1 1 | 3 1 | 3 | | 0.336988 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.054773 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.093339 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.048155 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.057627 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.092977 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.056678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196162 Printed all double excitations greater than 0.038993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9706 % Double Excitation Contribution : 4.0294 % ||T1||/||T2|| : 4.8803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.407940 | | 1 1 | 2 1 | 2 | | -0.264500 | | 1 1 | 3 1 | 3 | | 0.827710 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.044902 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.077442 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.043126 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.078747 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.066129 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.071611 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.060377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195929 Printed all double excitations greater than 0.040147 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1363656279 3.7106974945 2 0.2267724023 6.1707909664 3 0.2723689203 7.4115353372 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.805096120399130 @@ 1 2 -7.714689346051812 @@ 1 3 -7.669092828021693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5137 % Double Excitation Contribution (+/-): 0.0000 % / 0.4863 % ||T1||/||T2|| : 14.3044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.836356 | | 1 1 | 2 1 | 2 | | -0.359768 | | 1 1 | 3 1 | 3 | | 0.281487 | | 1 1 | 4 1 | 4 | | -0.209089 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.025109 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.027650 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028727 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.014370 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.029250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199513 Printed all double excitations greater than 0.013948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2945 % Double Excitation Contribution (+/-): 0.0000 % / 0.7055 % ||T1||/||T2|| : 11.8639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.300291 | | 1 1 | 2 1 | 2 | | 0.790066 | | 1 1 | 3 1 | 3 | | 0.381758 | | 1 1 | 6 1 | 6 | | -0.305122 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045210 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.017394 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.019427 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.022281 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.029083 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.026238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.016798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9810 % Double Excitation Contribution (+/-): 0.0000 % / 1.0190 % ||T1||/||T2|| : 9.8559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.431308 | | 1 1 | 2 1 | 2 | | -0.214561 | | 1 1 | 3 1 | 3 | | 0.839072 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039470 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.029577 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.024305 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.027440 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040130 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032345 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.034068 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.029624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020189 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1928017909 5.2464036093 2 0.2788716661 7.5884840509 3 0.3574651433 9.7271213564 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.748659957395770 @@ 2 2 -7.662590082244885 @@ 2 3 -7.583996605008015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6841 % Double Excitation Contribution : 4.3159 % ||T1||/||T2|| : 4.7085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.807752 | | 2 1 | 2 1 | 2 | | -0.524863 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073359 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083326 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.070023 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071295 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.058838 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.046902 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043779 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195636 Printed all double excitations greater than 0.041550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7416 % Double Excitation Contribution : 4.2584 % ||T1||/||T2|| : 4.7416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.543705 | | 2 1 | 2 1 | 2 | | 0.783477 | | 2 1 | 4 1 | 4 | | 0.205999 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.052286 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.071625 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.060592 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.062500 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.069606 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.066545 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.063852 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.060516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.195695 Printed all double excitations greater than 0.041272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1584 % Double Excitation Contribution : 3.8416 % ||T1||/||T2|| : 5.0031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.966317 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.059955 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.083943 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064546 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.094466 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.043215 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.065324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196121 Printed all double excitations greater than 0.039200 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1698321012 4.6213665576 2 0.2683900321 7.3032642815 3 0.3392797086 9.2322705065 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.771629647097723 @@ 2 2 -7.673071716226512 @@ 2 3 -7.602182039682302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4792 % Double Excitation Contribution (+/-): 0.0000 % / 0.5208 % ||T1||/||T2|| : 13.8202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.703710 | | 2 1 | 2 1 | 2 | | -0.615375 | | 2 1 | 3 1 | 3 | | 0.270904 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.021589 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.028271 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021919 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.027274 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.022587 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016088 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.016324 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.016581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9928 % Double Excitation Contribution (+/-): 0.0000 % / 1.0072 % ||T1||/||T2|| : 9.9136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.695637 | | 2 1 | 2 1 | 2 | | 0.637060 | | 2 1 | 3 1 | 3 | | -0.201433 | | 2 1 | 4 1 | 4 | | 0.228019 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032555 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041130 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038405 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027423 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.023165 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.028837 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.024118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2531 % Double Excitation Contribution (+/-): 0.0000 % / 0.7469 % ||T1||/||T2|| : 11.5274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.349817 | | 2 1 | 3 1 | 3 | | 0.919476 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.020160 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.017734 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.020113 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.031933 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035240 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029155 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.030043 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.028578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199252 Printed all double excitations greater than 0.017285 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1928017909 5.2464036093 2 0.2788716661 7.5884840509 3 0.3574651433 9.7271213564 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.748659957395769 @@ 3 2 -7.662590082244886 @@ 3 3 -7.583996605008016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6841 % Double Excitation Contribution : 4.3159 % ||T1||/||T2|| : 4.7085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.807752 | | 3 1 | 2 1 | 2 | | -0.524863 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073359 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083326 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.070023 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071295 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.058838 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.046902 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043779 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195636 Printed all double excitations greater than 0.041550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7416 % Double Excitation Contribution : 4.2584 % ||T1||/||T2|| : 4.7416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.543705 | | 3 1 | 2 1 | 2 | | 0.783477 | | 3 1 | 4 1 | 4 | | 0.205999 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.052286 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.071625 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.060592 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.062500 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.069606 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.066545 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.063852 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.060516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.195695 Printed all double excitations greater than 0.041272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1584 % Double Excitation Contribution : 3.8416 % ||T1||/||T2|| : 5.0031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.966317 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.059955 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.083943 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064546 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.094466 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.043215 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.065324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196121 Printed all double excitations greater than 0.039200 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1698321012 4.6213665576 2 0.2683900321 7.3032642815 3 0.3392797086 9.2322705065 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.771629647097721 @@ 3 2 -7.673071716226510 @@ 3 3 -7.602182039682305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4792 % Double Excitation Contribution (+/-): 0.0000 % / 0.5208 % ||T1||/||T2|| : 13.8202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.703710 | | 3 1 | 2 1 | 2 | | -0.615375 | | 3 1 | 3 1 | 3 | | 0.270904 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.021589 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.028271 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021919 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.027274 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.022587 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016088 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.016324 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.016581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9928 % Double Excitation Contribution (+/-): 0.0000 % / 1.0072 % ||T1||/||T2|| : 9.9136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.695637 | | 3 1 | 2 1 | 2 | | 0.637060 | | 3 1 | 3 1 | 3 | | -0.201433 | | 3 1 | 4 1 | 4 | | 0.228019 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032555 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041130 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038405 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027423 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.023165 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.028837 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.024118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2531 % Double Excitation Contribution (+/-): 0.0000 % / 0.7469 % ||T1||/||T2|| : 11.5274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.349817 | | 3 1 | 3 1 | 3 | | 0.919476 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.020160 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.017734 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.020113 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.031933 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035240 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029155 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.030043 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.028578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199252 Printed all double excitations greater than 0.017285 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3521197070 9.5816646352 2 0.7179210835 19.5356264346 3 0.7879005093 21.4398634790 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.589342041318840 @@ 4 2 -7.223540664859231 @@ 4 3 -7.153561238980137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6441 % Double Excitation Contribution : 4.3559 % ||T1||/||T2|| : 4.6858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.974311 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.078841 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.090325 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.083580 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.080819 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.067862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.195596 Printed all double excitations greater than 0.041742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0529 % Double Excitation Contribution : 99.9471 % ||T1||/||T2|| : 0.0230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.022160 | | 4 1 | 3 1 | 3 | | 0.005375 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.004599 Printed all double excitations greater than 0.199947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7894 % Double Excitation Contribution : 15.2106 % ||T1||/||T2|| : 2.3610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.663754 | | 4 1 | 3 1 | 3 | | 0.632473 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.206396 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.206424 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.119849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.184162 Printed all double excitations greater than 0.078002 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.214 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3525861540 9.5943573034 2 0.7177355204 19.5305770078 3 0.7869368038 21.4136397170 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.588875594329673 @@ 4 2 -7.223726227885710 @@ 4 3 -7.154524944529117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2220 % Double Excitation Contribution (+/-): 0.0000 % / 0.7780 % ||T1||/||T2|| : 11.2929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.991269 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.033232 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.040854 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.033875 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.039020 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.033878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199220 Printed all double excitations greater than 0.017641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9725 % Double Excitation Contribution (+/-): 0.0000 % / 1.0275 % ||T1||/||T2|| : 9.8146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.589017 | | 4 1 | 3 1 | 3 | | -0.797527 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042446 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.042451 | | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.026831 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.024549 | | 4 1 1 1 | 2 12 1 1 | 2 12 | (-) 167 | 0.020337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020273 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -7.9414617483237286 Iter. 1: Coupled cluster CCSD energy : -7.9470631194212880 Iter. 2: Coupled cluster CCSD energy : -7.9497882424290891 Iter. 3: Coupled cluster CCSD energy : -7.9498629658650852 Iter. 4: Coupled cluster CCSD energy : -7.9499016937611469 Iter. 5: Coupled cluster CCSD energy : -7.9498990142116677 Iter. 6: Coupled cluster CCSD energy : -7.9498998898955140 Iter. 7: Coupled cluster CCSD energy : -7.9499021934196472 Iter. 8: Coupled cluster CCSD energy : -7.9499025286689848 Iter. 9: Coupled cluster CCSD energy : -7.9499024161080767 Iter. 10: Coupled cluster CCSD energy : -7.9499023691199886 Iter. 11: Coupled cluster CCSD energy : -7.9499023579719905 Iter. 12: Coupled cluster CCSD energy : -7.9499023694370976 Iter. 13: Coupled cluster CCSD energy : -7.9499023723271787 CCSD energy converged to within 0.10D-07 is -7.949902372327 Final 2-norm of the CC vector function: 8.29274921D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9124901029 Total RSTAR energy: -7.9414617483 Total CCSD energy: -7.9499023723 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 417 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1466597037 3.9908135450 2 0.2424795451 6.5982040637 3 0.2674406737 7.2774309259 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.803242668645098 @@ 1 2 -7.707422827267328 @@ 1 3 -7.682461698607887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6043 % Double Excitation Contribution : 8.3957 % ||T1||/||T2|| : 3.3032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.857761 | | 1 1 | 2 1 | 2 | | -0.210592 | | 1 1 | 3 1 | 3 | | 0.337620 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089468 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.128445 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.109160 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.114907 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.107561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.191420 Printed all double excitations greater than 0.057951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7503 % Double Excitation Contribution : 8.2497 % ||T1||/||T2|| : 3.3349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.874381 | | 1 1 | 3 1 | 3 | | 0.347810 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078168 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114339 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090092 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.145620 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.191573 Printed all double excitations greater than 0.057444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1892 % Double Excitation Contribution : 7.8108 % ||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 | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.411699 | | 1 1 | 2 1 | 2 | | -0.271369 | | 1 1 | 3 1 | 3 | | 0.800294 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.083382 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.060641 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.102300 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.091539 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.107936 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.101409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.192030 Printed all double excitations greater than 0.055896 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1338874045 3.6432616047 2 0.2229937358 6.0679682200 3 0.2665949244 7.2544169162 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.816014967828650 @@ 1 2 -7.726908636572714 @@ 1 3 -7.683307447928631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8036 % Double Excitation Contribution (+/-): 0.0000 % / 1.1964 % ||T1||/||T2|| : 9.0877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.844318 | | 1 1 | 2 1 | 2 | | -0.336551 | | 1 1 | 3 1 | 3 | | 0.295267 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035260 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.038034 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.047520 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.048653 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4021 % Double Excitation Contribution (+/-): 0.0000 % / 1.5979 % ||T1||/||T2|| : 7.8474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.246329 | | 1 1 | 2 1 | 2 | | 0.806498 | | 1 1 | 3 1 | 3 | | 0.382412 | | 1 1 | 6 1 | 6 | | -0.300278 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057872 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.031742 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.025420 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035400 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.040822 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.044936 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.026118 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.027554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8906 % Double Excitation Contribution (+/-): 0.0000 % / 2.1094 % ||T1||/||T2|| : 6.8122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.435865 | | 1 1 | 2 1 | 2 | | -0.232747 | | 1 1 | 3 1 | 3 | | 0.825789 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042555 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.043357 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.031814 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.037857 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.030889 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051202 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045702 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.054703 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.050883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029048 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1843457441 5.0163028693 2 0.2725326740 7.4159913021 3 0.3478649992 9.4658881451 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.765556628259566 @@ 2 2 -7.677369698322968 @@ 2 3 -7.602037373174651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9863 % Double Excitation Contribution : 9.0137 % ||T1||/||T2|| : 3.1771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.777139 | | 2 1 | 2 1 | 2 | | -0.523862 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087960 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.103479 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091895 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.109708 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099628 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065424 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070512 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069870 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.068302 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190774 Printed all double excitations greater than 0.060046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6421 % Double Excitation Contribution : 8.3579 % ||T1||/||T2|| : 3.3113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.551087 | | 2 1 | 2 1 | 2 | | 0.752246 | | 2 1 | 4 1 | 4 | | 0.202028 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075632 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084989 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068307 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082938 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092822 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091054 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.099382 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.097187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.191460 Printed all double excitations greater than 0.057820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1979 % Double Excitation Contribution : 8.8021 % ||T1||/||T2|| : 3.2188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.937207 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.092094 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124622 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100773 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.147908 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.117575 | | 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.071821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.190995 Printed all double excitations greater than 0.059337 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1652185136 4.4958244529 2 0.2634829152 7.1697348383 3 0.3324391969 9.0461307128 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.784683858700582 @@ 2 2 -7.686419457127052 @@ 2 3 -7.617463175443775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4578 % Double Excitation Contribution (+/-): 0.0000 % / 1.5422 % ||T1||/||T2|| : 7.9900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.707980 | | 2 1 | 2 1 | 2 | | -0.609669 | | 2 1 | 3 1 | 3 | | 0.261047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033717 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041861 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035460 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045643 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041089 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025260 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031289 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027149 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.032799 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9765 % Double Excitation Contribution (+/-): 0.0000 % / 2.0235 % ||T1||/||T2|| : 6.9584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.681188 | | 2 1 | 2 1 | 2 | | 0.646754 | | 2 1 | 4 1 | 4 | | 0.230430 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037591 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046450 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039759 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.053262 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045970 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031766 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039148 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031471 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039681 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197966 Printed all double excitations greater than 0.028450 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0650 % Double Excitation Contribution (+/-): 0.0000 % / 1.9350 % ||T1||/||T2|| : 7.1189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.326861 | | 2 1 | 3 1 | 3 | | 0.921601 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.029136 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049479 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054491 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046313 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.055134 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198056 Printed all double excitations greater than 0.027821 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1843457441 5.0163028693 2 0.2725326740 7.4159913021 3 0.3478649992 9.4658881451 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.765556628259567 @@ 3 2 -7.677369698322968 @@ 3 3 -7.602037373174652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9863 % Double Excitation Contribution : 9.0137 % ||T1||/||T2|| : 3.1771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.777139 | | 3 1 | 2 1 | 2 | | -0.523862 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087960 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.103479 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091895 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.109708 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099628 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065424 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070512 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069870 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.068302 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190774 Printed all double excitations greater than 0.060046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6421 % Double Excitation Contribution : 8.3579 % ||T1||/||T2|| : 3.3113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.551087 | | 3 1 | 2 1 | 2 | | 0.752246 | | 3 1 | 4 1 | 4 | | 0.202028 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075632 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084989 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068307 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082938 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092822 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091054 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.099382 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.097187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.191460 Printed all double excitations greater than 0.057820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1979 % Double Excitation Contribution : 8.8021 % ||T1||/||T2|| : 3.2188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.937207 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.092094 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124622 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100773 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.147908 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.117575 | | 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.071821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.190995 Printed all double excitations greater than 0.059337 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1652185136 4.4958244529 2 0.2634829152 7.1697348383 3 0.3324391969 9.0461307128 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.784683858700582 @@ 3 2 -7.686419457127052 @@ 3 3 -7.617463175443774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4578 % Double Excitation Contribution (+/-): 0.0000 % / 1.5422 % ||T1||/||T2|| : 7.9900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.707980 | | 3 1 | 2 1 | 2 | | -0.609669 | | 3 1 | 3 1 | 3 | | 0.261047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033717 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041861 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035460 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045643 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041089 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025260 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031289 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027149 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.032799 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9765 % Double Excitation Contribution (+/-): 0.0000 % / 2.0235 % ||T1||/||T2|| : 6.9584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.681188 | | 3 1 | 2 1 | 2 | | 0.646754 | | 3 1 | 4 1 | 4 | | 0.230430 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037591 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046450 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039759 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.053262 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045970 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031766 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039148 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031471 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039681 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197966 Printed all double excitations greater than 0.028450 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0650 % Double Excitation Contribution (+/-): 0.0000 % / 1.9350 % ||T1||/||T2|| : 7.1189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.326861 | | 3 1 | 3 1 | 3 | | 0.921601 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.029136 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049479 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054491 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046313 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.055134 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198056 Printed all double excitations greater than 0.027821 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3440165788 9.3611673011 2 0.5917011307 16.1010068048 3 0.7186801233 19.5562809587 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.605885793497014 @@ 4 2 -7.358201241633055 @@ 4 3 -7.231222249046596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0843 % Double Excitation Contribution : 8.9157 % ||T1||/||T2|| : 3.1963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.950300 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.100747 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121466 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.107062 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.130927 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118113 | | 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | -0.064501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.190876 Printed all double excitations greater than 0.059718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7664 % Double Excitation Contribution : 97.2336 % ||T1||/||T2|| : 0.1687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.053508 | | 4 1 | 2 1 | 2 | | -0.047719 | | 4 1 | 3 1 | 3 | | -0.149908 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.299257 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.361345 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.222784 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.361347 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.385360 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.246183 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.222785 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.246183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8645 Printed all single excitations greater than 0.033265 Printed all double excitations greater than 0.197214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2120 % Double Excitation Contribution : 91.7880 % ||T1||/||T2|| : 0.2991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.126723 | | 4 1 | 3 1 | 3 | | 0.253249 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.474467 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.227286 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.227225 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.419946 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.218225 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.211784 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.218219 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.211786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8774 Printed all single excitations greater than 0.057313 Printed all double excitations greater than 0.191612 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3439800025 9.3601720092 2 0.5834874738 15.8775018317 3 0.7045385258 19.1714685163 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.605922369802478 @@ 4 2 -7.366414898512614 @@ 4 3 -7.245363846524272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9030 % Double Excitation Contribution (+/-): 0.0000 % / 2.0970 % ||T1||/||T2|| : 6.8328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984750 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051282 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062040 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053875 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.067110 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061110 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | 0.032900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197892 Printed all double excitations greater than 0.028962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.302146 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.368016 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.231717 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.368016 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.402742 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.260945 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.231717 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.260945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8763 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8828 % Double Excitation Contribution (+/-): 0.0000 % / 99.1172 % ||T1||/||T2|| : 0.0944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.070081 | | 4 1 | 3 1 | 3 | | 0.059941 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.507548 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.292568 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.324340 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.507548 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.292568 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.324340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.018791 Printed all double excitations greater than 0.199115 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -7.9499023723271787 Iter. 1: Coupled cluster CC3 energy : -7.9499023713493431 CC3 energy converged to within 0.10D-07 is -7.949902371349 Final 2-norm of the CC vector function: 4.00083117D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9124901029 Total RSTAR energy: -7.9499023723 Total CC3 energy: -7.9499023713 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 417 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.267441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1466597051 3.9908135830 2 0.2424795458 6.5982040835 3 0.2674406739 7.2774309313 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.803242666269441 @@ 1 2 -7.707422825560934 @@ 1 3 -7.682461697431627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6043 % Double Excitation Contribution : 8.3957 % ||T1||/||T2|| : 3.3032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.857761 | | 1 1 | 2 1 | 2 | | -0.210592 | | 1 1 | 3 1 | 3 | | 0.337620 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089468 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.128445 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.109160 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.114907 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.107561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.191420 Printed all double excitations greater than 0.057951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7503 % Double Excitation Contribution : 8.2497 % ||T1||/||T2|| : 3.3349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.874381 | | 1 1 | 3 1 | 3 | | 0.347810 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078168 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114339 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090092 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.145620 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.191573 Printed all double excitations greater than 0.057444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1892 % Double Excitation Contribution : 7.8108 % ||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 | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.411699 | | 1 1 | 2 1 | 2 | | -0.271369 | | 1 1 | 3 1 | 3 | | 0.800294 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.083382 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.060641 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.102300 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.091539 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.107936 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.101409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.192030 Printed all double excitations greater than 0.055896 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= 0.267441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146660 3.990814 2 0.242480 6.598204 3 0.267441 7.277431 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.682461697431627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6043 % Double Excitation Contribution : 8.3957 % ||T1||/||T2|| : 3.3032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.857761 | | 1 1 | 2 1 | 2 | | -0.210592 | | 1 1 | 3 1 | 3 | | 0.337620 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089468 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.128445 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.109160 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.114907 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.107561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.191420 Printed all double excitations greater than 0.057951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7503 % Double Excitation Contribution : 8.2497 % ||T1||/||T2|| : 3.3349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.874381 | | 1 1 | 3 1 | 3 | | 0.347810 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078168 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114339 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090092 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.145620 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.191573 Printed all double excitations greater than 0.057444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1892 % Double Excitation Contribution : 7.8108 % ||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 | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.411699 | | 1 1 | 2 1 | 2 | | -0.271369 | | 1 1 | 3 1 | 3 | | 0.800294 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.083382 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.060641 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.102300 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.091539 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.107936 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.101409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.192030 Printed all double excitations greater than 0.055896 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= 0.242480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146660 3.990814 2 0.242480 6.598204 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.707422825560935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6043 % Double Excitation Contribution : 8.3957 % ||T1||/||T2|| : 3.3032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.857761 | | 1 1 | 2 1 | 2 | | -0.210592 | | 1 1 | 3 1 | 3 | | 0.337620 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089468 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.128445 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.109160 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.114907 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.107561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.191420 Printed all double excitations greater than 0.057951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7503 % Double Excitation Contribution : 8.2497 % ||T1||/||T2|| : 3.3349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.874381 | | 1 1 | 3 1 | 3 | | 0.347810 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078168 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114339 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090092 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.145620 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.191573 Printed all double excitations greater than 0.057444 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146660 3.990814 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.803242666269440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6043 % Double Excitation Contribution : 8.3957 % ||T1||/||T2|| : 3.3032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.857761 | | 1 1 | 2 1 | 2 | | -0.210592 | | 1 1 | 3 1 | 3 | | 0.337620 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089468 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.128445 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.109160 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.114907 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.107561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.191420 Printed all double excitations greater than 0.057951 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.266595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1338874035 3.6432615766 2 0.2229937365 6.0679682398 3 0.2665949255 7.2544169467 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.816014967882063 @@ 1 2 -7.726908634866679 @@ 1 3 -7.683307445829868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8036 % Double Excitation Contribution (+/-): 0.0000 % / 1.1964 % ||T1||/||T2|| : 9.0877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.844318 | | 1 1 | 2 1 | 2 | | -0.336551 | | 1 1 | 3 1 | 3 | | 0.295267 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035260 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.038034 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.047520 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.048653 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4021 % Double Excitation Contribution (+/-): 0.0000 % / 1.5979 % ||T1||/||T2|| : 7.8474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.246329 | | 1 1 | 2 1 | 2 | | 0.806498 | | 1 1 | 3 1 | 3 | | 0.382412 | | 1 1 | 6 1 | 6 | | -0.300278 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057872 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.031742 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.025420 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035400 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.040822 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.044936 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.026118 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.027554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8906 % Double Excitation Contribution (+/-): 0.0000 % / 2.1094 % ||T1||/||T2|| : 6.8122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.435865 | | 1 1 | 2 1 | 2 | | -0.232747 | | 1 1 | 3 1 | 3 | | 0.825789 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042555 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.043357 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.031814 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.037857 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.030889 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051202 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045702 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.054703 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.050883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029048 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= 0.266595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133887 3.643262 2 0.222994 6.067968 3 0.266595 7.254417 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.683307445829867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8036 % Double Excitation Contribution (+/-): 0.0000 % / 1.1964 % ||T1||/||T2|| : 9.0877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.844318 | | 1 1 | 2 1 | 2 | | -0.336551 | | 1 1 | 3 1 | 3 | | 0.295267 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035260 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.038034 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.047520 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.048653 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4021 % Double Excitation Contribution (+/-): 0.0000 % / 1.5979 % ||T1||/||T2|| : 7.8474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.246329 | | 1 1 | 2 1 | 2 | | 0.806498 | | 1 1 | 3 1 | 3 | | 0.382412 | | 1 1 | 6 1 | 6 | | -0.300278 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057872 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.031742 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.025420 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035400 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.040822 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.044936 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.026118 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.027554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8906 % Double Excitation Contribution (+/-): 0.0000 % / 2.1094 % ||T1||/||T2|| : 6.8122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.435865 | | 1 1 | 2 1 | 2 | | -0.232747 | | 1 1 | 3 1 | 3 | | 0.825789 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042555 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.043357 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.031814 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.037857 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.030889 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051202 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045702 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.054703 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.050883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029048 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= 0.222994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133887 3.643262 2 0.222994 6.067968 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.726908634866679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8036 % Double Excitation Contribution (+/-): 0.0000 % / 1.1964 % ||T1||/||T2|| : 9.0877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.844318 | | 1 1 | 2 1 | 2 | | -0.336551 | | 1 1 | 3 1 | 3 | | 0.295267 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035260 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.038034 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.047520 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.048653 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4021 % Double Excitation Contribution (+/-): 0.0000 % / 1.5979 % ||T1||/||T2|| : 7.8474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.246329 | | 1 1 | 2 1 | 2 | | 0.806498 | | 1 1 | 3 1 | 3 | | 0.382412 | | 1 1 | 6 1 | 6 | | -0.300278 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057872 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.031742 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.025420 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035400 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.040822 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.044936 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.026118 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.027554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025282 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133887 3.643262 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.816014967882063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8036 % Double Excitation Contribution (+/-): 0.0000 % / 1.1964 % ||T1||/||T2|| : 9.0877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.844318 | | 1 1 | 2 1 | 2 | | -0.336551 | | 1 1 | 3 1 | 3 | | 0.295267 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035260 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.038034 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.047520 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.048653 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021876 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.347865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1843457440 5.0163028675 2 0.2725326739 7.4159912991 3 0.3478649990 9.4658881411 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.765556627346220 @@ 2 2 -7.677369697456741 @@ 2 3 -7.602037372344221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9863 % Double Excitation Contribution : 9.0137 % ||T1||/||T2|| : 3.1771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.777139 | | 2 1 | 2 1 | 2 | | -0.523862 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087960 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.103479 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091895 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.109708 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099628 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065424 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070512 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069870 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.068302 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190774 Printed all double excitations greater than 0.060046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6421 % Double Excitation Contribution : 8.3579 % ||T1||/||T2|| : 3.3113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.551087 | | 2 1 | 2 1 | 2 | | 0.752246 | | 2 1 | 4 1 | 4 | | 0.202028 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075632 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084989 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068307 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082938 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092822 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091054 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.099382 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.097187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.191460 Printed all double excitations greater than 0.057820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1979 % Double Excitation Contribution : 8.8021 % ||T1||/||T2|| : 3.2188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.937207 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.092094 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124622 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100773 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.147908 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.117575 | | 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.071821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.190995 Printed all double excitations greater than 0.059337 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= 0.347865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184346 5.016303 2 0.272533 7.415991 3 0.347865 9.465888 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.602037372344221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9863 % Double Excitation Contribution : 9.0137 % ||T1||/||T2|| : 3.1771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.777139 | | 2 1 | 2 1 | 2 | | -0.523862 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087960 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.103479 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091895 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.109708 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099628 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065424 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070512 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069870 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.068302 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190774 Printed all double excitations greater than 0.060046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6421 % Double Excitation Contribution : 8.3579 % ||T1||/||T2|| : 3.3113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.551087 | | 2 1 | 2 1 | 2 | | 0.752246 | | 2 1 | 4 1 | 4 | | 0.202028 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075632 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084989 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068307 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082938 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092822 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091054 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.099382 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.097187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.191460 Printed all double excitations greater than 0.057820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1979 % Double Excitation Contribution : 8.8021 % ||T1||/||T2|| : 3.2188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.937207 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.092094 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124622 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100773 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.147908 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.117575 | | 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.071821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.190995 Printed all double excitations greater than 0.059337 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= 0.272533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184346 5.016303 2 0.272533 7.415991 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.677369697456741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9863 % Double Excitation Contribution : 9.0137 % ||T1||/||T2|| : 3.1771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.777139 | | 2 1 | 2 1 | 2 | | -0.523862 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087960 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.103479 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091895 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.109708 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099628 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065424 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070512 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069870 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.068302 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190774 Printed all double excitations greater than 0.060046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6421 % Double Excitation Contribution : 8.3579 % ||T1||/||T2|| : 3.3113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.551087 | | 2 1 | 2 1 | 2 | | 0.752246 | | 2 1 | 4 1 | 4 | | 0.202028 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075632 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084989 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068307 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082938 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092822 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091054 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.099382 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.097187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.191460 Printed all double excitations greater than 0.057820 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.184346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184346 5.016303 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.765556627346220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9863 % Double Excitation Contribution : 9.0137 % ||T1||/||T2|| : 3.1771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.777139 | | 2 1 | 2 1 | 2 | | -0.523862 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087960 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.103479 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091895 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.109708 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099628 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065424 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070512 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069870 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.068302 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190774 Printed all double excitations greater than 0.060046 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.332439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1652185141 4.4958244667 2 0.2634829162 7.1697348668 3 0.3324391979 9.0461307413 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.784683857214936 @@ 2 2 -7.686419455101761 @@ 2 3 -7.617463173419144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4578 % Double Excitation Contribution (+/-): 0.0000 % / 1.5422 % ||T1||/||T2|| : 7.9900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.707980 | | 2 1 | 2 1 | 2 | | -0.609669 | | 2 1 | 3 1 | 3 | | 0.261047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033717 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041861 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035460 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045643 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041089 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025260 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031289 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027149 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.032799 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9765 % Double Excitation Contribution (+/-): 0.0000 % / 2.0235 % ||T1||/||T2|| : 6.9584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.681188 | | 2 1 | 2 1 | 2 | | 0.646754 | | 2 1 | 4 1 | 4 | | 0.230430 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037591 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046450 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039759 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.053262 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045970 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031766 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039148 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031471 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039681 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197966 Printed all double excitations greater than 0.028450 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0650 % Double Excitation Contribution (+/-): 0.0000 % / 1.9350 % ||T1||/||T2|| : 7.1189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.326861 | | 2 1 | 3 1 | 3 | | 0.921601 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.029136 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049479 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054491 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046313 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.055134 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198056 Printed all double excitations greater than 0.027821 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= 0.332439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165219 4.495824 2 0.263483 7.169735 3 0.332439 9.046131 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.617463173419143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4578 % Double Excitation Contribution (+/-): 0.0000 % / 1.5422 % ||T1||/||T2|| : 7.9900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.707980 | | 2 1 | 2 1 | 2 | | -0.609669 | | 2 1 | 3 1 | 3 | | 0.261047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033717 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041861 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035460 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045643 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041089 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025260 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031289 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027149 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.032799 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9765 % Double Excitation Contribution (+/-): 0.0000 % / 2.0235 % ||T1||/||T2|| : 6.9584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.681188 | | 2 1 | 2 1 | 2 | | 0.646754 | | 2 1 | 4 1 | 4 | | 0.230430 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037591 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046450 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039759 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.053262 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045970 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031766 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039148 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031471 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039681 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197966 Printed all double excitations greater than 0.028450 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0650 % Double Excitation Contribution (+/-): 0.0000 % / 1.9350 % ||T1||/||T2|| : 7.1189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.326861 | | 2 1 | 3 1 | 3 | | 0.921601 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.029136 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049479 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054491 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046313 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.055134 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198056 Printed all double excitations greater than 0.027821 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= 0.263483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165219 4.495824 2 0.263483 7.169735 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.686419455101761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4578 % Double Excitation Contribution (+/-): 0.0000 % / 1.5422 % ||T1||/||T2|| : 7.9900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.707980 | | 2 1 | 2 1 | 2 | | -0.609669 | | 2 1 | 3 1 | 3 | | 0.261047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033717 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041861 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035460 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045643 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041089 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025260 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031289 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027149 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.032799 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9765 % Double Excitation Contribution (+/-): 0.0000 % / 2.0235 % ||T1||/||T2|| : 6.9584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.681188 | | 2 1 | 2 1 | 2 | | 0.646754 | | 2 1 | 4 1 | 4 | | 0.230430 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037591 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046450 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039759 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.053262 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045970 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031766 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039148 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031471 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039681 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197966 Printed all double excitations greater than 0.028450 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165219 4.495824 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.784683857214936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4578 % Double Excitation Contribution (+/-): 0.0000 % / 1.5422 % ||T1||/||T2|| : 7.9900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.707980 | | 2 1 | 2 1 | 2 | | -0.609669 | | 2 1 | 3 1 | 3 | | 0.261047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033717 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041861 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035460 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045643 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041089 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025260 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031289 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027149 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.032799 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024837 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.347865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1843457440 5.0163028675 2 0.2725326739 7.4159912991 3 0.3478649990 9.4658881411 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.765556627346220 @@ 3 2 -7.677369697456743 @@ 3 3 -7.602037372344221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9863 % Double Excitation Contribution : 9.0137 % ||T1||/||T2|| : 3.1771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.777139 | | 3 1 | 2 1 | 2 | | -0.523862 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087960 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.103479 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091895 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.109708 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099628 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065424 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070512 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069870 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.068302 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190774 Printed all double excitations greater than 0.060046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6421 % Double Excitation Contribution : 8.3579 % ||T1||/||T2|| : 3.3113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.551087 | | 3 1 | 2 1 | 2 | | 0.752246 | | 3 1 | 4 1 | 4 | | 0.202028 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075632 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084989 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068307 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082938 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092822 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091054 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.099382 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.097187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.191460 Printed all double excitations greater than 0.057820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1979 % Double Excitation Contribution : 8.8021 % ||T1||/||T2|| : 3.2188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.937207 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.092094 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124622 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100773 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.147908 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.117575 | | 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.071821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.190995 Printed all double excitations greater than 0.059337 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= 0.347865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184346 5.016303 2 0.272533 7.415991 3 0.347865 9.465888 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.602037372344221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9863 % Double Excitation Contribution : 9.0137 % ||T1||/||T2|| : 3.1771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.777139 | | 3 1 | 2 1 | 2 | | -0.523862 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087960 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.103479 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091895 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.109708 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099628 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065424 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070512 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069870 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.068302 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190774 Printed all double excitations greater than 0.060046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6421 % Double Excitation Contribution : 8.3579 % ||T1||/||T2|| : 3.3113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.551087 | | 3 1 | 2 1 | 2 | | 0.752246 | | 3 1 | 4 1 | 4 | | 0.202028 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075632 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084989 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068307 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082938 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092822 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091054 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.099382 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.097187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.191460 Printed all double excitations greater than 0.057820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1979 % Double Excitation Contribution : 8.8021 % ||T1||/||T2|| : 3.2188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.937207 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.092094 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124622 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100773 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.147908 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.117575 | | 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.071821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.190995 Printed all double excitations greater than 0.059337 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= 0.272533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184346 5.016303 2 0.272533 7.415991 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.677369697456742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9863 % Double Excitation Contribution : 9.0137 % ||T1||/||T2|| : 3.1771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.777139 | | 3 1 | 2 1 | 2 | | -0.523862 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087960 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.103479 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091895 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.109708 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099628 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065424 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070512 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069870 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.068302 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190774 Printed all double excitations greater than 0.060046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6421 % Double Excitation Contribution : 8.3579 % ||T1||/||T2|| : 3.3113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.551087 | | 3 1 | 2 1 | 2 | | 0.752246 | | 3 1 | 4 1 | 4 | | 0.202028 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075632 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084989 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068307 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082938 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092822 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091054 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.099382 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.097187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.191460 Printed all double excitations greater than 0.057820 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.184346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184346 5.016303 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.765556627346220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9863 % Double Excitation Contribution : 9.0137 % ||T1||/||T2|| : 3.1771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.777139 | | 3 1 | 2 1 | 2 | | -0.523862 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087960 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.103479 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091895 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.109708 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099628 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065424 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070512 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069870 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.068302 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190774 Printed all double excitations greater than 0.060046 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.332439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1652185141 4.4958244667 2 0.2634829162 7.1697348668 3 0.3324391979 9.0461307413 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.784683857214936 @@ 3 2 -7.686419455101761 @@ 3 3 -7.617463173419144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4578 % Double Excitation Contribution (+/-): 0.0000 % / 1.5422 % ||T1||/||T2|| : 7.9900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.707980 | | 3 1 | 2 1 | 2 | | -0.609669 | | 3 1 | 3 1 | 3 | | 0.261047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033717 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041861 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035460 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045643 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041089 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025260 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031289 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027149 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.032799 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9765 % Double Excitation Contribution (+/-): 0.0000 % / 2.0235 % ||T1||/||T2|| : 6.9584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.681188 | | 3 1 | 2 1 | 2 | | 0.646754 | | 3 1 | 4 1 | 4 | | 0.230430 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037591 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046450 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039759 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.053262 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045970 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031766 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039148 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031471 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039681 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197966 Printed all double excitations greater than 0.028450 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0650 % Double Excitation Contribution (+/-): 0.0000 % / 1.9350 % ||T1||/||T2|| : 7.1189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.326861 | | 3 1 | 3 1 | 3 | | 0.921601 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.029136 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049479 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054491 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046313 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.055134 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198056 Printed all double excitations greater than 0.027821 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= 0.332439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165219 4.495824 2 0.263483 7.169735 3 0.332439 9.046131 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.617463173419144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4578 % Double Excitation Contribution (+/-): 0.0000 % / 1.5422 % ||T1||/||T2|| : 7.9900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.707980 | | 3 1 | 2 1 | 2 | | -0.609669 | | 3 1 | 3 1 | 3 | | 0.261047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033717 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041861 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035460 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045643 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041089 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025260 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031289 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027149 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.032799 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9765 % Double Excitation Contribution (+/-): 0.0000 % / 2.0235 % ||T1||/||T2|| : 6.9584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.681188 | | 3 1 | 2 1 | 2 | | 0.646754 | | 3 1 | 4 1 | 4 | | 0.230430 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037591 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046450 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039759 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.053262 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045970 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031766 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039148 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031471 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039681 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197966 Printed all double excitations greater than 0.028450 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0650 % Double Excitation Contribution (+/-): 0.0000 % / 1.9350 % ||T1||/||T2|| : 7.1189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.326861 | | 3 1 | 3 1 | 3 | | 0.921601 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.029136 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049479 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054491 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046313 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.055134 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198056 Printed all double excitations greater than 0.027821 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= 0.263483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165219 4.495824 2 0.263483 7.169735 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.686419455101761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4578 % Double Excitation Contribution (+/-): 0.0000 % / 1.5422 % ||T1||/||T2|| : 7.9900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.707980 | | 3 1 | 2 1 | 2 | | -0.609669 | | 3 1 | 3 1 | 3 | | 0.261047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033717 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041861 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035460 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045643 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041089 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025260 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031289 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027149 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.032799 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9765 % Double Excitation Contribution (+/-): 0.0000 % / 2.0235 % ||T1||/||T2|| : 6.9584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.681188 | | 3 1 | 2 1 | 2 | | 0.646754 | | 3 1 | 4 1 | 4 | | 0.230430 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037591 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046450 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039759 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.053262 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045970 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031766 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039148 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031471 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039681 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197966 Printed all double excitations greater than 0.028450 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165219 4.495824 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.784683857214935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4578 % Double Excitation Contribution (+/-): 0.0000 % / 1.5422 % ||T1||/||T2|| : 7.9900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.707980 | | 3 1 | 2 1 | 2 | | -0.609669 | | 3 1 | 3 1 | 3 | | 0.261047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033717 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041861 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035460 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045643 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041089 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025260 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031289 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027149 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.032799 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024837 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.718680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3440165787 9.3611672972 2 0.5917011297 16.1010067784 3 0.7186801223 19.5562809326 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.605885792665314 @@ 4 2 -7.358201241626141 @@ 4 3 -7.231222249027735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0843 % Double Excitation Contribution : 8.9157 % ||T1||/||T2|| : 3.1963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.950300 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.100747 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121466 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.107062 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.130927 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118113 | | 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | -0.064501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.190876 Printed all double excitations greater than 0.059718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7664 % Double Excitation Contribution : 97.2336 % ||T1||/||T2|| : 0.1687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.053508 | | 4 1 | 2 1 | 2 | | -0.047719 | | 4 1 | 3 1 | 3 | | -0.149908 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.299257 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.361345 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.222784 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.361347 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.385360 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.246183 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.222785 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.246183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8645 Printed all single excitations greater than 0.033265 Printed all double excitations greater than 0.197214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2120 % Double Excitation Contribution : 91.7880 % ||T1||/||T2|| : 0.2991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.126723 | | 4 1 | 3 1 | 3 | | 0.253249 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.474467 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.227286 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.227225 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.419946 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.218225 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.211784 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.218219 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.211786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8774 Printed all single excitations greater than 0.057313 Printed all double excitations greater than 0.191612 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= 0.718680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344017 9.361167 2 0.591701 16.101007 3 0.718680 19.556281 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.231222249027735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0843 % Double Excitation Contribution : 8.9157 % ||T1||/||T2|| : 3.1963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.950300 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.100747 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121466 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.107062 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.130927 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118113 | | 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | -0.064501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.190876 Printed all double excitations greater than 0.059718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7664 % Double Excitation Contribution : 97.2336 % ||T1||/||T2|| : 0.1687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.053508 | | 4 1 | 2 1 | 2 | | -0.047719 | | 4 1 | 3 1 | 3 | | -0.149908 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.299257 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.361345 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.222784 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.361347 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.385360 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.246183 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.222785 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.246183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8645 Printed all single excitations greater than 0.033265 Printed all double excitations greater than 0.197214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2120 % Double Excitation Contribution : 91.7880 % ||T1||/||T2|| : 0.2991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.126723 | | 4 1 | 3 1 | 3 | | 0.253249 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.474467 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.227286 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.227225 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.419946 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.218225 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.211784 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.218219 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.211786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8774 Printed all single excitations greater than 0.057313 Printed all double excitations greater than 0.191612 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= 0.591701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344017 9.361167 2 0.591701 16.101007 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.358201241626141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0843 % Double Excitation Contribution : 8.9157 % ||T1||/||T2|| : 3.1963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.950300 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.100747 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121466 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.107062 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.130927 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118113 | | 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | -0.064501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.190876 Printed all double excitations greater than 0.059718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7664 % Double Excitation Contribution : 97.2336 % ||T1||/||T2|| : 0.1687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.053508 | | 4 1 | 2 1 | 2 | | -0.047719 | | 4 1 | 3 1 | 3 | | -0.149908 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.299257 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.361345 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.222784 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.361347 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.385360 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.246183 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.222785 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.246183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8645 Printed all single excitations greater than 0.033265 Printed all double excitations greater than 0.197214 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.344017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344017 9.361167 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.605885792665314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0843 % Double Excitation Contribution : 8.9157 % ||T1||/||T2|| : 3.1963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.950300 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.100747 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121466 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.107062 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.130927 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118113 | | 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | -0.064501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.190876 Printed all double excitations greater than 0.059718 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.704539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3439800036 9.3601720378 2 0.5834874728 15.8775018051 3 0.7045385248 19.1714684900 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.605922367775640 @@ 4 2 -7.366414898512637 @@ 4 3 -7.245363846513795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9030 % Double Excitation Contribution (+/-): 0.0000 % / 2.0970 % ||T1||/||T2|| : 6.8328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984750 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051282 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062040 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053875 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.067110 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061110 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | 0.032900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197892 Printed all double excitations greater than 0.028962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.302146 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.368016 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.231717 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.368016 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.402742 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.260945 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.231717 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.260945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8763 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8828 % Double Excitation Contribution (+/-): 0.0000 % / 99.1172 % ||T1||/||T2|| : 0.0944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.070081 | | 4 1 | 3 1 | 3 | | 0.059941 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.507548 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.292568 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.324340 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.507548 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.292568 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.324340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.018791 Printed all double excitations greater than 0.199115 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= 0.704539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343980 9.360172 2 0.583487 15.877502 3 0.704539 19.171468 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.245363846513795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9030 % Double Excitation Contribution (+/-): 0.0000 % / 2.0970 % ||T1||/||T2|| : 6.8328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984750 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051282 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062040 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053875 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.067110 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061110 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | 0.032900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197892 Printed all double excitations greater than 0.028962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.302146 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.368016 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.231717 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.368016 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.402742 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.260945 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.231717 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.260945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8763 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8828 % Double Excitation Contribution (+/-): 0.0000 % / 99.1172 % ||T1||/||T2|| : 0.0944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.070081 | | 4 1 | 3 1 | 3 | | 0.059941 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.507548 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.292568 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.324340 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.507548 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.292568 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.324340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.018791 Printed all double excitations greater than 0.199115 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= 0.583487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343980 9.360172 2 0.583487 15.877502 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.366414898512637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9030 % Double Excitation Contribution (+/-): 0.0000 % / 2.0970 % ||T1||/||T2|| : 6.8328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984750 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051282 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062040 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053875 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.067110 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061110 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | 0.032900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197892 Printed all double excitations greater than 0.028962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.302146 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.368016 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.231717 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.368016 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.402742 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.260945 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.231717 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.260945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8763 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343980 9.360172 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.605922367775639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9030 % Double Excitation Contribution (+/-): 0.0000 % / 2.0970 % ||T1||/||T2|| : 6.8328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984750 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051282 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062040 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053875 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.067110 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061110 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | 0.032900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197892 Printed all double excitations greater than 0.028962 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9124901029 Total MP2 energy: -7.9414036014 Total CC2 energy: -7.9414617483 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1550850 | 4.22008 | 34037.222 | 96.47 | | ^1A1 | 2 | 0.2505170 | 6.81691 | 54982.120 | 96.20 | | ^1A1 | 3 | 0.2730007 | 7.42873 | 59916.735 | 95.97 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1363656 | 3.71070 | 29928.796 | 99.51 | | ^3A1 | 2 | 0.2267724 | 6.17079 | 49770.789 | 99.29 | | ^3A1 | 3 | 0.2723689 | 7.41154 | 59778.068 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1928018 | 5.24640 | 42315.102 | 95.68 | | ^1B1 | 2 | 0.2788717 | 7.58848 | 61205.256 | 95.74 | | ^1B1 | 3 | 0.3574651 | 9.72712 | 78454.530 | 96.16 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1698321 | 4.62137 | 37273.837 | 99.48 | | ^3B1 | 2 | 0.2683900 | 7.30326 | 58904.803 | 98.99 | | ^3B1 | 3 | 0.3392797 | 9.23227 | 74463.288 | 99.25 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1928018 | 5.24640 | 42315.102 | 95.68 | | ^1B2 | 2 | 0.2788717 | 7.58848 | 61205.256 | 95.74 | | ^1B2 | 3 | 0.3574651 | 9.72712 | 78454.530 | 96.16 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1698321 | 4.62137 | 37273.837 | 99.48 | | ^3B2 | 2 | 0.2683900 | 7.30326 | 58904.803 | 98.99 | | ^3B2 | 3 | 0.3392797 | 9.23227 | 74463.288 | 99.25 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3521197 | 9.58166 | 77281.342 | 95.64 | | ^1A2 | 2 | 0.7179211 | 19.53563 | 157565.464 | 0.05 | | ^1A2 | 3 | 0.7879005 | 21.43986 | 172924.172 | 84.79 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3525862 | 9.59436 | 77383.715 | 99.22 | | ^3A2 | 2 | 0.7177355 | 19.53058 | 157524.737 | 0.00 | | ^3A2 | 3 | 0.7869368 | 21.41364 | 172712.663 | 98.97 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7863767520 2 ^1A1 -7.6909447760 3 ^1A1 -7.6684610138 1 ^3A1 -7.8050961204 2 ^3A1 -7.7146893461 3 ^3A1 -7.6690928280 1 ^1B1 -7.7486599574 2 ^1B1 -7.6625900822 3 ^1B1 -7.5839966050 1 ^3B1 -7.7716296471 2 ^3B1 -7.6730717162 3 ^3B1 -7.6021820397 1 ^1B2 -7.7486599574 2 ^1B2 -7.6625900822 3 ^1B2 -7.5839966050 1 ^3B2 -7.7716296471 2 ^3B2 -7.6730717162 3 ^3B2 -7.6021820397 1 ^1A2 -7.5893420413 2 ^1A2 -7.2235406649 3 ^1A2 -7.1535612390 1 ^3A2 -7.5888755943 2 ^3A2 -7.2237262279 3 ^3A2 -7.1545249445 Total SCF energy: -7.9124901029 Total RSTAR energy: -7.9414617483 Total CCSD energy: -7.9499023723 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1466597 | 3.99081 | 32188.084 | 91.60 | | ^1A1 | 2 | 0.2424795 | 6.59820 | 53218.108 | 91.75 | | ^1A1 | 3 | 0.2674407 | 7.27743 | 58696.443 | 92.19 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1338874 | 3.64326 | 29384.888 | 98.80 | | ^3A1 | 2 | 0.2229937 | 6.06797 | 48941.468 | 98.40 | | ^3A1 | 3 | 0.2665949 | 7.25442 | 58510.822 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1843457 | 5.01630 | 40459.214 | 90.99 | | ^1B1 | 2 | 0.2725327 | 7.41599 | 59814.008 | 91.64 | | ^1B1 | 3 | 0.3478650 | 9.46589 | 76347.542 | 91.20 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1652185 | 4.49582 | 36261.272 | 98.46 | | ^3B1 | 2 | 0.2634829 | 7.16973 | 57827.815 | 97.98 | | ^3B1 | 3 | 0.3324392 | 9.04613 | 72961.970 | 98.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1843457 | 5.01630 | 40459.214 | 90.99 | | ^1B2 | 2 | 0.2725327 | 7.41599 | 59814.008 | 91.64 | | ^1B2 | 3 | 0.3478650 | 9.46589 | 76347.542 | 91.20 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1652185 | 4.49582 | 36261.272 | 98.46 | | ^3B2 | 2 | 0.2634829 | 7.16973 | 57827.815 | 97.98 | | ^3B2 | 3 | 0.3324392 | 9.04613 | 72961.970 | 98.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3440166 | 9.36117 | 75502.911 | 91.08 | | ^1A2 | 2 | 0.5917011 | 16.10101 | 129863.386 | 2.77 | | ^1A2 | 3 | 0.7186801 | 19.55628 | 157732.054 | 8.21 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3439800 | 9.36017 | 75494.884 | 97.90 | | ^3A2 | 2 | 0.5834875 | 15.87750 | 128060.697 | 0.00 | | ^3A2 | 3 | 0.7045385 | 19.17147 | 154628.332 | 0.88 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8032426686 2 ^1A1 -7.7074228273 3 ^1A1 -7.6824616986 1 ^3A1 -7.8160149678 2 ^3A1 -7.7269086366 3 ^3A1 -7.6833074479 1 ^1B1 -7.7655566283 2 ^1B1 -7.6773696983 3 ^1B1 -7.6020373732 1 ^3B1 -7.7846838587 2 ^3B1 -7.6864194571 3 ^3B1 -7.6174631754 1 ^1B2 -7.7655566283 2 ^1B2 -7.6773696983 3 ^1B2 -7.6020373732 1 ^3B2 -7.7846838587 2 ^3B2 -7.6864194571 3 ^3B2 -7.6174631754 1 ^1A2 -7.6058857935 2 ^1A2 -7.3582012416 3 ^1A2 -7.2312222490 1 ^3A2 -7.6059223698 2 ^3A2 -7.3664148985 3 ^3A2 -7.2453638465 Total SCF energy: -7.9124901029 Total RSTAR energy: -7.9499023723 Total CC3 energy: -7.9499023713 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1466597 | 3.99081 | 32188.084 | 91.60 | | ^1A1 | 2 | 0.2424795 | 6.59820 | 53218.108 | 91.75 | | ^1A1 | 3 | 0.2674407 | 7.27743 | 58696.443 | 92.19 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1338874 | 3.64326 | 29384.888 | 98.80 | | ^3A1 | 2 | 0.2229937 | 6.06797 | 48941.468 | 98.40 | | ^3A1 | 3 | 0.2665949 | 7.25442 | 58510.822 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1843457 | 5.01630 | 40459.214 | 90.99 | | ^1B1 | 2 | 0.2725327 | 7.41599 | 59814.008 | 91.64 | | ^1B1 | 3 | 0.3478650 | 9.46589 | 76347.542 | 91.20 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1652185 | 4.49582 | 36261.272 | 98.46 | | ^3B1 | 2 | 0.2634829 | 7.16973 | 57827.815 | 97.98 | | ^3B1 | 3 | 0.3324392 | 9.04613 | 72961.970 | 98.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1843457 | 5.01630 | 40459.214 | 90.99 | | ^1B2 | 2 | 0.2725327 | 7.41599 | 59814.008 | 91.64 | | ^1B2 | 3 | 0.3478650 | 9.46589 | 76347.542 | 91.20 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1652185 | 4.49582 | 36261.272 | 98.46 | | ^3B2 | 2 | 0.2634829 | 7.16973 | 57827.815 | 97.98 | | ^3B2 | 3 | 0.3324392 | 9.04613 | 72961.970 | 98.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3440166 | 9.36117 | 75502.911 | 91.08 | | ^1A2 | 2 | 0.5917011 | 16.10101 | 129863.386 | 2.77 | | ^1A2 | 3 | 0.7186801 | 19.55628 | 157732.053 | 8.21 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3439800 | 9.36017 | 75494.884 | 97.90 | | ^3A2 | 2 | 0.5834875 | 15.87750 | 128060.697 | 0.00 | | ^3A2 | 3 | 0.7045385 | 19.17147 | 154628.332 | 0.88 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8032426663 2 ^1A1 -7.7074228256 3 ^1A1 -7.6824616974 1 ^3A1 -7.8160149679 2 ^3A1 -7.7269086349 3 ^3A1 -7.6833074458 1 ^1B1 -7.7655566273 2 ^1B1 -7.6773696975 3 ^1B1 -7.6020373723 1 ^3B1 -7.7846838572 2 ^3B1 -7.6864194551 3 ^3B1 -7.6174631734 1 ^1B2 -7.7655566273 2 ^1B2 -7.6773696975 3 ^1B2 -7.6020373723 1 ^3B2 -7.7846838572 2 ^3B2 -7.6864194551 3 ^3B2 -7.6174631734 1 ^1A2 -7.6058857927 2 ^1A2 -7.3582012416 3 ^1A2 -7.2312222490 1 ^3A2 -7.6059223678 2 ^3A2 -7.3664148985 3 ^3A2 -7.2453638465 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 283.249 46.051 Date and time (Linux) : Wed Oct 9 17:26:37 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 44 seconds Total wall time used in DALTON: 46.18 seconds Date and time (Linux) : Wed Oct 9 17:26:37 2019 Host name : nazare079.cluster