************************************************************************ *************** 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 17:22:11 2019 Host name : nazare087.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 1.600 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 -0.20096637 Isotope 1 1 : 0.00000000 0.00000000 1.39903363 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 -0.2009663714 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3990336286 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 : 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.631736 0.000000 1.000000 0.000000 IC 0.631736 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 799984.68 MHz ( 26.684616 cm-1) @ Nuclear repulsion energy : 1.875000000000 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 0.79613451 2.02357196 6.74990951 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 0.33 seconds Total CPU time used in HERMIT: 0.35 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 -2.546277 -0.531719 -0.157485 -0.068519 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 17:22:11 2019 Host name : nazare087.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 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 -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 ) CPU time used in FORMSUP is 0.11 seconds WALL time used in FORMSUP is 0.01 seconds @ 1 -7.74243330277 9.65D-01 -7.74D+00 2 0 0 0 Virial theorem: -V/T = 1.876873 @ MULPOP Li 0.50; H -0.50; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.78165077310 1.89D-01 -3.92D-02 2 0 0 0 Virial theorem: -V/T = 1.910333 @ MULPOP Li -0.09; H 0.09; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.78683717980 5.63D-02 -5.19D-03 2 0 0 0 Virial theorem: -V/T = 1.914262 @ MULPOP Li -0.22; H 0.22; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.78802471362 1.90D-02 -1.19D-03 2 0 0 0 Virial theorem: -V/T = 1.915475 @ MULPOP Li -0.22; H 0.22; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.78825099184 4.01D-03 -2.26D-04 2 0 0 0 Virial theorem: -V/T = 1.915850 @ MULPOP Li -0.21; H 0.21; ----------------------------------------------------------------------------- @ 6 -7.78826314788 5.68D-04 -1.22D-05 2 0 0 0 Virial theorem: -V/T = 1.915911 @ MULPOP Li -0.21; H 0.21; ----------------------------------------------------------------------------- @ 7 -7.78826334099 4.37D-05 -1.93D-07 2 0 0 0 Virial theorem: -V/T = 1.915924 @ MULPOP Li -0.21; H 0.21; ----------------------------------------------------------------------------- @ 8 -7.78826334157 3.13D-06 -5.82D-10 2 0 0 0 Virial theorem: -V/T = 1.915925 @ MULPOP Li -0.21; H 0.21; ----------------------------------------------------------------------------- @ 9 -7.78826334158 5.68D-07 -2.62D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.788263341575 5.68D-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 -2.46201424 -0.31567951 0.00659664 0.06368043 0.10820671 0.21059682 0.23616742 0.24484696 0.38373852 0.55621585 0.64813714 0.73606686 0.76464072 0.78774045 1.07375256 1.32990831 1.68975264 2.02029363 2.66579019 3.74731118 4.63899688 4.78664331 2 B1 0.03726638 0.12788754 0.23704751 0.37442434 0.71441144 0.74062208 0.76880229 0.94555607 1.71289868 3.76642285 4.68258354 3 B2 0.03726638 0.12788754 0.23704751 0.37442434 0.71441144 0.74062208 0.76880229 0.94555607 1.71289868 3.76642285 4.68258354 4 A2 0.23616742 0.73606686 0.78774045 3.74731118 E(LUMO) : 0.00659664 au (symmetry 1) - E(HOMO) : -0.31567951 au (symmetry 1) ------------------------------------------ gap : 0.32227615 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.207 0.026 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.788263341575 @ Nuclear repulsion: 1.875000000000 @ Electronic energy: -9.663263341575 @ Final gradient norm: 0.000000567935 Date and time (Linux) : Wed Oct 9 17:22:11 2019 Host name : nazare087.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9927 0.0152 -0.0376 -0.0032 0.0967 -0.0542 -0.0000 2 Li :s 0.0067 1.4197 0.0130 -0.0605 1.1371 -0.3928 -0.0000 3 Li :s -0.0216 -0.2426 -0.0712 -2.6119 0.5673 0.9472 0.0000 4 Li :s -0.0036 -0.6498 1.2083 1.0325 -3.0234 0.7609 0.0000 5 Li :pz -0.0576 1.4259 -0.2898 -0.7030 -1.3266 0.1965 -0.0000 6 Li :pz 0.0309 -0.6127 0.1371 -1.3019 -0.0731 -0.3759 0.0000 7 Li :pz 0.0223 -0.5521 -0.4373 1.7189 0.9454 0.2667 0.0000 8 Li :dxx 0.0038 -0.0234 0.0183 -0.0338 0.0196 0.2396 0.1262 9 Li :dyy 0.0038 -0.0234 0.0183 -0.0338 0.0196 0.2396 -0.1262 10 Li :dzz 0.0029 0.0263 0.0165 -0.0047 -0.0646 0.0013 0.0000 11 Li :dxx 0.0016 -0.0351 -0.0998 0.1008 0.3281 -0.4544 -0.5847 12 Li :dyy 0.0016 -0.0351 -0.0998 0.1008 0.3281 -0.4544 0.5847 13 Li :dzz 0.0029 -0.0186 -0.0253 -0.2820 0.4863 0.7170 0.0000 14 Li :fxxz 0.0020 -0.0089 0.0020 -0.0299 0.0377 0.1509 0.0247 15 Li :fyyz 0.0020 -0.0089 0.0020 -0.0299 0.0377 0.1509 -0.0247 16 Li :fzzz 0.0016 0.0022 0.0040 -0.0505 0.0323 0.1408 0.0000 17 H :s 0.1100 0.9243 -0.1303 -0.0711 -0.0976 0.2938 0.0000 18 H :s -0.0362 -0.2530 -0.0037 -0.3339 0.4489 0.3554 0.0000 19 H :s -0.0524 -0.3067 -0.2551 2.7596 -0.0825 -2.5842 -0.0000 21 H :pz -0.0018 -0.0226 0.0138 0.0450 -0.1139 -0.1710 -0.0000 22 H :dxx -0.0011 0.0049 0.0011 0.0105 -0.0083 0.0087 -0.0049 23 H :dyy -0.0011 0.0049 0.0011 0.0105 -0.0083 0.0087 0.0049 24 H :dzz 0.0010 0.0096 -0.0025 0.0102 0.0026 0.0160 -0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0827 -0.1977 -0.2180 -0.0078 0.0000 2 Li :s 0.5609 0.1405 -0.8461 0.1086 0.0000 3 Li :s -9.6320 0.4301 15.8829 -4.2944 0.0000 4 Li :s 0.4100 2.1145 0.3534 0.2828 -0.0000 5 Li :pz -0.0448 1.1769 4.9341 -3.3713 0.0000 6 Li :pz -4.5012 -0.3018 1.5160 0.1054 -0.0000 7 Li :pz 1.1285 -0.5958 -2.3905 1.6624 -0.0000 8 Li :dxx -0.1702 -0.0423 0.4716 0.6064 -0.6150 9 Li :dyy -0.1702 -0.0423 0.4716 0.6064 0.6150 10 Li :dzz -0.0186 0.2829 0.0399 -0.3340 0.0000 11 Li :dxx 0.4907 -0.7962 -0.9545 -0.0835 0.3940 12 Li :dyy 0.4907 -0.7962 -0.9545 -0.0835 -0.3940 13 Li :dzz -1.0008 -1.0694 1.0426 0.3013 -0.0000 14 Li :fxxz -0.1609 -0.1484 0.5762 0.1005 0.2700 15 Li :fyyz -0.1609 -0.1484 0.5762 0.1005 -0.2700 16 Li :fzzz -0.1977 -0.1258 0.5148 0.2050 0.0000 17 H :s 0.7805 0.4287 -0.3981 -0.1187 -0.0000 18 H :s -1.4163 -1.3217 2.4686 -0.2194 0.0000 19 H :s 10.5485 0.9514 -19.1408 3.3393 -0.0000 20 H :pz -0.0146 -0.0065 0.0056 0.0190 -0.0000 21 H :pz 0.1003 0.2752 -0.2455 -0.4016 -0.0000 22 H :dxx 0.0362 0.0260 -0.0459 0.0448 -0.0023 23 H :dyy 0.0362 0.0260 -0.0459 0.0448 0.0023 24 H :dzz 0.0455 0.0015 -0.0664 0.0671 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3914 -0.4029 -0.2616 -3.5145 -2.2393 1.1164 -0.0000 2 Li :px -0.5201 -1.5524 0.3190 4.0039 1.2587 -0.5756 -0.0000 3 Li :px 1.0051 1.2763 0.0316 0.5882 0.8367 -0.4317 0.0000 4 Li :dxz 0.0315 -0.0360 -0.4150 0.1056 -1.7690 -0.1667 0.0000 5 Li :dxz -0.0947 0.1969 1.1975 0.0130 0.9354 0.2719 -0.0000 6 Li :fxxx 0.0155 0.0598 0.0255 -0.1967 0.0936 -0.1805 -0.2041 7 Li :fxyy 0.0155 0.0598 0.0255 -0.1967 0.0936 -0.1805 0.6124 8 Li :fxzz 0.0214 0.0488 -0.0849 -0.1980 -0.2676 0.6666 0.0000 9 H :px 0.0035 -0.0047 -0.0094 -0.0109 -0.0651 0.0336 -0.0000 10 H :px -0.0113 0.0111 0.2180 -0.0421 0.5785 -0.4094 -0.0000 11 H :dxz -0.0002 -0.0023 -0.0120 0.0084 -0.0147 -0.0045 -0.0000 Orbital 8 9 10 1 Li :px -5.3189 9.7773 2.9073 2 Li :px 1.2800 -5.2640 -1.1840 3 Li :px 2.4696 -3.7114 -1.2099 4 Li :dxz 0.1710 1.9433 0.0970 5 Li :dxz -0.0425 -0.5043 -0.1094 6 Li :fxxx 0.4224 -0.2258 -0.1227 7 Li :fxyy 0.4224 -0.2258 -0.1227 8 Li :fxzz 0.4645 0.3775 -0.2176 9 H :px 0.0158 0.1233 -0.4594 10 H :px -0.1819 -2.9173 0.1285 11 H :dxz -0.0184 0.0543 1.0309 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3914 -0.4029 -0.2616 -3.5145 -2.2393 1.1164 -0.0000 2 Li :py -0.5201 -1.5524 0.3190 4.0039 1.2587 -0.5756 -0.0000 3 Li :py 1.0051 1.2763 0.0316 0.5882 0.8367 -0.4317 0.0000 4 Li :dyz 0.0315 -0.0360 -0.4150 0.1056 -1.7690 -0.1667 0.0000 5 Li :dyz -0.0947 0.1969 1.1975 0.0130 0.9354 0.2719 -0.0000 6 Li :fxxy 0.0155 0.0598 0.0255 -0.1967 0.0936 -0.1805 0.6124 7 Li :fyyy 0.0155 0.0598 0.0255 -0.1967 0.0936 -0.1805 -0.2041 8 Li :fyzz 0.0214 0.0488 -0.0849 -0.1980 -0.2676 0.6666 -0.0000 9 H :py 0.0035 -0.0047 -0.0094 -0.0109 -0.0651 0.0336 -0.0000 10 H :py -0.0113 0.0111 0.2180 -0.0421 0.5785 -0.4094 0.0000 11 H :dyz -0.0002 -0.0023 -0.0120 0.0084 -0.0147 -0.0045 -0.0000 Orbital 8 9 10 1 Li :py -5.3189 9.7773 2.9073 2 Li :py 1.2800 -5.2640 -1.1840 3 Li :py 2.4696 -3.7114 -1.2099 4 Li :dyz 0.1710 1.9433 0.0970 5 Li :dyz -0.0425 -0.5043 -0.1094 6 Li :fxxy 0.4224 -0.2258 -0.1227 7 Li :fyyy 0.4224 -0.2258 -0.1227 8 Li :fyzz 0.4645 0.3775 -0.2176 9 H :py 0.0158 0.1233 -0.4594 10 H :py -0.1819 -2.9173 0.1285 11 H :dyz -0.0184 0.0543 1.0309 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2523 -1.2299 -0.7857 -0.3195 2 Li :dxy 1.1694 0.7879 0.4449 0.1457 3 Li :fxyz -0.0493 0.5401 -0.8483 -0.2197 4 H :dxy 0.0097 -0.0047 0.0333 1.0589 Total CPU time used in SIRIUS : 0.28 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:22:11 2019 Host name : nazare087.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster MP2 energy : -7.8373763092287119 Iter. 1: Coupled cluster CC2 energy : -7.8373738067366947 Iter. 2: Coupled cluster CC2 energy : -7.8375065847585885 Iter. 3: Coupled cluster CC2 energy : -7.8375092619614088 Iter. 4: Coupled cluster CC2 energy : -7.8375070907021156 Iter. 5: Coupled cluster CC2 energy : -7.8375074048476785 Iter. 6: Coupled cluster CC2 energy : -7.8375074176645718 Iter. 7: Coupled cluster CC2 energy : -7.8375073857133879 Iter. 8: Coupled cluster CC2 energy : -7.8375073880109971 CC2 energy converged to within 0.10D-07 is -7.837507388011 Final 2-norm of the CC vector function: 4.39322632D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7882633416 Total MP2 energy: -7.8373763092 Total CC2 energy: -7.8375073880 +--------------------------------------------+ ! 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: 1576 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1382596908 3.7622375671 2 0.2425822436 6.6009986340 3 0.2610552073 7.1036735454 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.699247697211077 @@ 1 2 -7.594925144380062 @@ 1 3 -7.576452180726029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6518 % Double Excitation Contribution : 3.3482 % ||T1||/||T2|| : 5.3728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.867899 | | 1 1 | 2 2 | 24 | | 0.217369 | | 1 1 | 3 2 | 25 | | 0.373040 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.065205 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.086462 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.068899 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.065642 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.056367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196623 Printed all double excitations greater than 0.036596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9214 % Double Excitation Contribution : 4.0786 % ||T1||/||T2|| : 4.8496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.912439 | | 1 1 | 3 2 | 25 | | -0.298476 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.053719 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.095169 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.047945 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.059509 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.101642 | | 1 1 1 1 | 7 2 2 2 | 29 24 | 430 | 0.042875 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.056653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195879 Printed all double excitations greater than 0.040391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8290 % Double Excitation Contribution : 4.1710 % ||T1||/||T2|| : 4.7932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.436405 | | 1 1 | 2 2 | 24 | | 0.210422 | | 1 1 | 3 2 | 25 | | 0.823678 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.048743 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.041153 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.075709 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.049626 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.075718 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.064165 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.073001 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.058369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.195785 Printed all double excitations greater than 0.040846 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1188478695 3.2340150401 2 0.2185527699 5.9471233910 3 0.2607778014 7.0961249460 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.718659518489192 @@ 1 2 -7.618954618144400 @@ 1 3 -7.576729586659404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5043 % Double Excitation Contribution (+/-): 0.0107 % / 0.4850 % ||T1||/||T2|| : 14.1682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.821893 | | 1 1 | 2 2 | 24 | | 0.357612 | | 1 1 | 3 2 | 25 | | 0.311847 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.023414 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.026520 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.028371 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.015672 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.027593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.199504 Printed all double excitations greater than 0.014081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2491 % Double Excitation Contribution (+/-): 0.0060 % / 0.7450 % ||T1||/||T2|| : 11.4965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.305048 | | 1 1 | 2 2 | 24 | | 0.783640 | | 1 1 | 3 2 | 25 | | -0.365987 | | 1 1 | 6 2 | 28 | | -0.332169 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.045695 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.017517 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.021427 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.022835 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.030231 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.025997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9450 % Double Excitation Contribution (+/-): 0.0090 % / 1.0460 % ||T1||/||T2|| : 9.6843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.454506 | | 1 1 | 3 2 | 25 | | 0.836129 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.038914 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.027304 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.024693 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.030649 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.039716 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032101 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.035914 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.028526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020543 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1811502316 4.9293485530 2 0.2682067525 7.2982769894 3 0.3485051825 9.4833084192 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.656357156365496 @@ 2 2 -7.569300635531403 @@ 2 3 -7.489002205548070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6727 % Double Excitation Contribution : 4.3273 % ||T1||/||T2|| : 4.7020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.786330 | | 2 1 | 2 2 | 13 | | -0.553355 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.070666 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.080061 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.067952 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.072638 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.056289 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.047152 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.044481 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195625 Printed all double excitations greater than 0.041604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6029 % Double Excitation Contribution : 4.3971 % ||T1||/||T2|| : 4.6629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.572762 | | 2 1 | 2 2 | 13 | | 0.757658 | | 2 1 | 4 2 | 15 | | 0.221968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.056164 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.075759 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.044152 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.067789 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.058173 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.065349 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.062482 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.064492 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.056884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.195553 Printed all double excitations greater than 0.041938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9792 % Double Excitation Contribution : 4.0208 % ||T1||/||T2|| : 4.8858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.966566 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.060326 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.085217 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.065135 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.099553 | | 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.047078 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.065285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195938 Printed all double excitations greater than 0.040104 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1555112433 4.2316761917 2 0.2578303690 7.0159212321 3 0.3319849941 9.0337712261 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.681996144662629 @@ 2 2 -7.579677019002164 @@ 2 3 -7.505522393922461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4839 % Double Excitation Contribution (+/-): 0.0077 % / 0.5084 % ||T1||/||T2|| : 13.8833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.674960 | | 2 1 | 2 2 | 13 | | -0.640827 | | 2 1 | 3 2 | 14 | | 0.258344 | | 2 1 | 4 2 | 15 | | -0.226583 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.019725 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.026313 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.020577 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.027063 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.020873 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016154 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.017375 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.016229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.014369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9238 % Double Excitation Contribution (+/-): 0.0073 % / 1.0690 % ||T1||/||T2|| : 9.5873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.723373 | | 2 1 | 2 2 | 13 | | 0.605442 | | 2 1 | 4 2 | 15 | | 0.244631 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033615 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.042461 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.032046 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.042262 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028150 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.021822 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.027326 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.023991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198921 Printed all double excitations greater than 0.020748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2091 % Double Excitation Contribution (+/-): 0.0078 % / 0.7831 % ||T1||/||T2|| : 11.1996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.334513 | | 2 1 | 3 2 | 14 | | 0.925196 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.019249 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.020033 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.032065 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.035690 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029702 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.032967 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199207 Printed all double excitations greater than 0.017787 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1811502316 4.9293485530 2 0.2682067525 7.2982769894 3 0.3485051825 9.4833084192 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.656357156365494 @@ 3 2 -7.569300635531407 @@ 3 3 -7.489002205548070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6727 % Double Excitation Contribution : 4.3273 % ||T1||/||T2|| : 4.7020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.786330 | | 3 1 | 2 2 | 13 | | -0.553355 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.070666 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.080061 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.067952 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.072638 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.056289 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.047152 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.044481 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195625 Printed all double excitations greater than 0.041604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6029 % Double Excitation Contribution : 4.3971 % ||T1||/||T2|| : 4.6629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.572762 | | 3 1 | 2 2 | 13 | | 0.757658 | | 3 1 | 4 2 | 15 | | 0.221968 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.056164 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.075759 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.044152 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.067789 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.058173 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.065349 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.062482 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.064492 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.056884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.195553 Printed all double excitations greater than 0.041938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9792 % Double Excitation Contribution : 4.0208 % ||T1||/||T2|| : 4.8858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.966566 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.060326 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.085217 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.065135 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.099553 | | 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.047078 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.065285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195938 Printed all double excitations greater than 0.040104 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1555112433 4.2316761917 2 0.2578303690 7.0159212321 3 0.3319849941 9.0337712261 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.681996144662627 @@ 3 2 -7.579677019002168 @@ 3 3 -7.505522393922464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4839 % Double Excitation Contribution (+/-): 0.0077 % / 0.5084 % ||T1||/||T2|| : 13.8833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.674960 | | 3 1 | 2 2 | 13 | | -0.640827 | | 3 1 | 3 2 | 14 | | 0.258344 | | 3 1 | 4 2 | 15 | | -0.226583 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.019725 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.026313 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.020577 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.027063 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.020873 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016154 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.017375 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.016229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.014369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9238 % Double Excitation Contribution (+/-): 0.0073 % / 1.0690 % ||T1||/||T2|| : 9.5873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.723373 | | 3 1 | 2 2 | 13 | | 0.605442 | | 3 1 | 4 2 | 15 | | 0.244631 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033615 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.042461 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.032046 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.042262 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028150 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.021822 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.027326 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.023991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198921 Printed all double excitations greater than 0.020748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2091 % Double Excitation Contribution (+/-): 0.0078 % / 0.7831 % ||T1||/||T2|| : 11.1996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.334513 | | 3 1 | 3 2 | 14 | | 0.925196 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.019249 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.020033 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.032065 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.035690 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029702 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.032967 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199207 Printed all double excitations greater than 0.017787 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.262 Start vector guessed from diagonal ... selected element no.284 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3428074636 9.3282656012 2 0.7060852096 19.2135559246 3 0.7722644550 21.0143847977 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.494699924441827 @@ 4 2 -7.131422178366836 @@ 4 3 -7.065242932974852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4862 % Double Excitation Contribution : 4.5138 % ||T1||/||T2|| : 4.5994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.973279 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.077981 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.089862 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.083039 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.085389 | | 4 1 1 1 | 1 4 2 2 | 5 26 | 689 | 0.044076 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.066711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.195434 Printed all double excitations greater than 0.042491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0560 % Double Excitation Contribution : 99.9440 % ||T1||/||T2|| : 0.0237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.022747 | | 4 1 | 3 2 | 7 | | 0.005933 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.004731 Printed all double excitations greater than 0.199944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1220 % Double Excitation Contribution : 13.8780 % ||T1||/||T2|| : 2.4911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.725804 | | 4 1 | 3 2 | 7 | | 0.571614 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.187236 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.187241 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.123850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.185604 Printed all double excitations greater than 0.074506 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3433095340 9.3419276318 2 0.7058917768 19.2082923490 3 0.7711406642 20.9838048923 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.494197854039898 @@ 4 2 -7.131615611217879 @@ 4 3 -7.066366723855417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1881 % Double Excitation Contribution (+/-): 0.0074 % / 0.8045 % ||T1||/||T2|| : 11.0531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.990777 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.032531 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.040492 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.033561 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.041128 | | 4 1 1 1 | 1 4 2 2 | 5 26 | (-) 689 | -0.018724 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.033232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2083 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 2 2 | 12 12 | (-) 254 | 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 : 20.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0113 % Double Excitation Contribution (+/-): 0.0066 % / 0.9821 % ||T1||/||T2|| : 10.0070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.675965 | | 4 1 | 3 2 | 7 | | -0.725242 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.038813 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.038817 | | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.026286 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.024591 | | 4 1 1 1 | 4 9 1 2 | 4 31 | (-) 728 | -0.020633 | | 4 1 1 1 | 2 9 2 2 | 6 31 | (-) 730 | 0.021175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019887 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -7.8375073880109971 Iter. 1: Coupled cluster CCSD energy : -7.8456195236114112 Iter. 2: Coupled cluster CCSD energy : -7.8489125813717537 Iter. 3: Coupled cluster CCSD energy : -7.8489420621852020 Iter. 4: Coupled cluster CCSD energy : -7.8489514978805515 Iter. 5: Coupled cluster CCSD energy : -7.8489610086778230 Iter. 6: Coupled cluster CCSD energy : -7.8489660139306014 Iter. 7: Coupled cluster CCSD energy : -7.8489678335395254 Iter. 8: Coupled cluster CCSD energy : -7.8489676675714950 Iter. 9: Coupled cluster CCSD energy : -7.8489675976427415 Iter. 10: Coupled cluster CCSD energy : -7.8489675398451837 Iter. 11: Coupled cluster CCSD energy : -7.8489675125512566 Iter. 12: Coupled cluster CCSD energy : -7.8489675272204851 Iter. 13: Coupled cluster CCSD energy : -7.8489675338634921 CCSD energy converged to within 0.10D-07 is -7.848967533863 Final 2-norm of the CC vector function: 1.77321014D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7882633416 Total RSTAR energy: -7.8375073880 Total CCSD energy: -7.8489675339 +--------------------------------------------+ ! 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: 1576 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 0.1309988942 3.5646612414 2 0.2352590858 6.4017253715 3 0.2565546258 6.9812064930 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.717968639654585 @@ 1 2 -7.613708448101786 @@ 1 3 -7.592412908081557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9390 % Double Excitation Contribution : 8.0610 % ||T1||/||T2|| : 3.3772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.843318 | | 1 1 | 2 2 | 24 | | 0.220851 | | 1 1 | 3 2 | 25 | | 0.363871 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.086487 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.123354 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.104229 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.115011 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.101875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.191770 Printed all double excitations greater than 0.056784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4063 % Double Excitation Contribution : 8.5937 % ||T1||/||T2|| : 3.2613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.877989 | | 1 1 | 3 2 | 25 | | -0.319961 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.079601 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.114719 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090896 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.156006 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.104377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.191213 Printed all double excitations greater than 0.058630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1928 % Double Excitation Contribution : 7.8072 % ||T1||/||T2|| : 3.4364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.436192 | | 1 1 | 2 2 | 24 | | 0.231339 | | 1 1 | 3 2 | 25 | | 0.795792 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.080649 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.069616 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.098140 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.087866 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.109217 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.097492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.192034 Printed all double excitations greater than 0.055883 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 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 0.1173113479 3.1922041602 2 0.2152774132 5.8579964027 3 0.2557319958 6.9588215930 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.731656185951282 @@ 1 2 -7.633690120647605 @@ 1 3 -7.593235538043263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8556 % Double Excitation Contribution (+/-): 0.0127 % / 1.1317 % ||T1||/||T2|| : 9.2940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.828821 | | 1 1 | 2 2 | 24 | | 0.338081 | | 1 1 | 3 2 | 25 | | 0.323407 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.032702 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.035858 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.046484 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.022047 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.045355 | | 1 1 1 1 | 11 1 2 2 | 33 23 | (-) 551 | -0.021435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3320 % Double Excitation Contribution (+/-): 0.0057 % / 1.6623 % ||T1||/||T2|| : 7.6780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.255212 | | 1 1 | 2 2 | 24 | | 0.799038 | | 1 1 | 3 2 | 25 | | -0.366825 | | 1 1 | 6 2 | 28 | | -0.328615 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.059185 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.035228 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035415 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.041596 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.044899 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.028450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198325 Printed all double excitations greater than 0.025830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8511 % Double Excitation Contribution (+/-): 0.0093 % / 2.1397 % ||T1||/||T2|| : 6.7480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.459275 | | 1 1 | 3 2 | 25 | | 0.822303 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042292 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.043739 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.032235 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.042889 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.033143 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.050025 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.044416 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.056317 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.197839 Printed all double excitations greater than 0.029318 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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 0.1732708822 4.7149405467 2 0.2628037013 7.1512524881 3 0.3393310693 9.2336681007 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.675696651710139 @@ 2 2 -7.586163832556373 @@ 2 3 -7.509636464579514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8958 % Double Excitation Contribution : 9.1042 % ||T1||/||T2|| : 3.1597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.756171 | | 2 1 | 2 2 | 13 | | -0.550167 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087524 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.099818 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.088329 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.111543 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.095914 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.069199 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.072624 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070667 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.074109 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.190679 Printed all double excitations greater than 0.060346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5493 % Double Excitation Contribution : 8.4507 % ||T1||/||T2|| : 3.2914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.577743 | | 2 1 | 2 2 | 13 | | 0.727865 | | 2 1 | 4 2 | 15 | | 0.216459 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.061759 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.079312 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.060010 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.094053 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.072440 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080837 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.087782 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.085470 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.099524 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.191363 Printed all double excitations greater than 0.058140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9071 % Double Excitation Contribution : 9.0929 % ||T1||/||T2|| : 3.1619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.936560 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.095952 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.124803 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100445 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.154712 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.118135 | | 2 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.066905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.190690 Printed all double excitations greater than 0.060309 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1518193115 4.1312136148 2 0.2536094600 6.9010644550 3 0.3255304239 8.8581334356 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.697148222398993 @@ 2 2 -7.595358073875234 @@ 2 3 -7.523437110007014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4979 % Double Excitation Contribution (+/-): 0.0091 % / 1.4931 % ||T1||/||T2|| : 8.0977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.679962 | | 2 1 | 2 2 | 13 | | -0.634815 | | 2 1 | 3 2 | 14 | | 0.250681 | | 2 1 | 4 2 | 15 | | -0.217918 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032301 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.039329 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033109 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045351 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038363 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025688 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031562 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.026874 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035006 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198492 Printed all double excitations greater than 0.024512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9054 % Double Excitation Contribution (+/-): 0.0073 % / 2.0873 % ||T1||/||T2|| : 6.8368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.708172 | | 2 1 | 2 2 | 13 | | 0.615732 | | 2 1 | 4 2 | 15 | | 0.247790 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.040308 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048159 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041279 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.058348 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047979 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030122 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.036423 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029007 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038787 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197894 Printed all double excitations greater than 0.028946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9916 % Double Excitation Contribution (+/-): 0.0078 % / 2.0006 % ||T1||/||T2|| : 6.9850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.314385 | | 2 1 | 3 2 | 14 | | 0.925804 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028723 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050996 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.054892 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046572 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.059659 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028344 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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 0.1732708822 4.7149405467 2 0.2628037013 7.1512524881 3 0.3393310693 9.2336681007 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.675696651710137 @@ 3 2 -7.586163832556377 @@ 3 3 -7.509636464579514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8958 % Double Excitation Contribution : 9.1042 % ||T1||/||T2|| : 3.1597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.756171 | | 3 1 | 2 2 | 13 | | -0.550167 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087524 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.099818 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.088329 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.111543 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.095914 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.069199 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.072624 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070667 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.074109 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.190679 Printed all double excitations greater than 0.060346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5493 % Double Excitation Contribution : 8.4507 % ||T1||/||T2|| : 3.2914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.577743 | | 3 1 | 2 2 | 13 | | 0.727865 | | 3 1 | 4 2 | 15 | | 0.216459 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.061759 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.079312 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.060010 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.094053 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.072440 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080837 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.087782 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.085470 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.099524 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.191363 Printed all double excitations greater than 0.058140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9071 % Double Excitation Contribution : 9.0929 % ||T1||/||T2|| : 3.1619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.936560 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.095952 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.124803 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100445 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.154712 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.118135 | | 3 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.066905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.190690 Printed all double excitations greater than 0.060309 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1518193115 4.1312136148 2 0.2536094600 6.9010644550 3 0.3255304239 8.8581334356 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.697148222398993 @@ 3 2 -7.595358073875237 @@ 3 3 -7.523437110007014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4979 % Double Excitation Contribution (+/-): 0.0091 % / 1.4931 % ||T1||/||T2|| : 8.0977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.679962 | | 3 1 | 2 2 | 13 | | -0.634815 | | 3 1 | 3 2 | 14 | | 0.250681 | | 3 1 | 4 2 | 15 | | -0.217918 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032301 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.039329 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033109 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045351 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038363 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025688 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031562 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.026874 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035006 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198492 Printed all double excitations greater than 0.024512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9054 % Double Excitation Contribution (+/-): 0.0073 % / 2.0873 % ||T1||/||T2|| : 6.8368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.708172 | | 3 1 | 2 2 | 13 | | 0.615732 | | 3 1 | 4 2 | 15 | | 0.247790 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.040308 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048159 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041279 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.058348 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047979 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030122 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.036423 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029007 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038787 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197894 Printed all double excitations greater than 0.028946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9916 % Double Excitation Contribution (+/-): 0.0078 % / 2.0006 % ||T1||/||T2|| : 6.9850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.314385 | | 3 1 | 3 2 | 14 | | 0.925804 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028723 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050996 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.054892 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046572 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.059659 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028344 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.3351366172 9.1195312538 2 0.5608583390 15.2617317494 3 0.6932162032 18.8633724445 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.513830916650530 @@ 4 2 -7.288109194880193 @@ 4 3 -7.155751330711809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7760 % Double Excitation Contribution : 9.2240 % ||T1||/||T2|| : 3.1371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.948358 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.102030 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.120290 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105003 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.137311 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.190553 Printed all double excitations greater than 0.060742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7718 % Double Excitation Contribution : 97.2282 % ||T1||/||T2|| : 0.1688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.063766 | | 4 1 | 2 2 | 6 | | -0.062546 | | 4 1 | 3 2 | 7 | | -0.140229 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.274594 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.355571 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.355571 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.411435 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.232968 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.232968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.7961 Printed all single excitations greater than 0.033297 Printed all double excitations greater than 0.197209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1283 % Double Excitation Contribution : 93.8717 % ||T1||/||T2|| : 0.2555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.131075 | | 4 1 | 3 2 | 7 | | 0.205975 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.460244 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.249768 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.249736 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.418487 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.234477 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.234479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8254 Printed all single excitations greater than 0.049511 Printed all double excitations greater than 0.193775 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.3352005930 9.1212721248 2 0.5514637219 15.0060912142 3 0.6781221790 18.4526431549 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.513766940816898 @@ 4 2 -7.297503811973283 @@ 4 3 -7.170845354833268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8481 % Double Excitation Contribution (+/-): 0.0073 % / 2.1446 % ||T1||/||T2|| : 6.7432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.984150 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.052055 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.061520 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.052909 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.070529 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060391 | | 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | 0.030731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.197836 Printed all double excitations greater than 0.029339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0187 % / 99.9813 % ||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 2 2 | 12 12 | (-) 254 | -0.275412 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.360973 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.202646 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.360973 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.430111 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.246779 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.202646 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.246779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8517 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 : 18.4526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7454 % Double Excitation Contribution (+/-): 0.0098 % / 99.2448 % ||T1||/||T2|| : 0.0867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.069183 | | 4 1 | 3 2 | 7 | | 0.048842 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.502258 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.256185 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.359052 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.502258 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.256185 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.359052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.017267 Printed all double excitations greater than 0.199253 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -7.8489675338634921 Iter. 1: Coupled cluster CC3 energy : -7.8491357337249967 Iter. 2: Coupled cluster CC3 energy : -7.8491657518606806 Iter. 3: Coupled cluster CC3 energy : -7.8491765116922094 Iter. 4: Coupled cluster CC3 energy : -7.8491783253180785 Iter. 5: Coupled cluster CC3 energy : -7.8491782553773977 Iter. 6: Coupled cluster CC3 energy : -7.8491780601728660 Iter. 7: Coupled cluster CC3 energy : -7.8491781018366824 Iter. 8: Coupled cluster CC3 energy : -7.8491781345946698 Iter. 9: Coupled cluster CC3 energy : -7.8491781358667136 CC3 energy converged to within 0.10D-07 is -7.849178135867 Final 2-norm of the CC vector function: 2.84318762D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7882633416 Total RSTAR energy: -7.8489675339 Total CC3 energy: -7.8491781359 +--------------------------------------------+ ! 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: 1576 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= 0.256555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1305421143 3.5522316266 2 0.2349297533 6.3927637784 3 0.2563118867 6.9746012273 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.718636021609264 @@ 1 2 -7.614248382603266 @@ 1 3 -7.592866249141665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6690 % Double Excitation Contribution : 8.3310 % ||T1||/||T2|| : 3.3171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.841785 | | 1 1 | 2 2 | 24 | | 0.221669 | | 1 1 | 3 2 | 25 | | 0.363051 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.088397 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.125921 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106128 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.116836 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.102930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.191488 Printed all double excitations greater than 0.057727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2152 % Double Excitation Contribution : 8.7848 % ||T1||/||T2|| : 3.2223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.876541 | | 1 1 | 3 2 | 25 | | -0.320682 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.081100 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.116368 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.092090 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.157817 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.105139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.191013 Printed all double excitations greater than 0.059278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9908 % Double Excitation Contribution : 8.0092 % ||T1||/||T2|| : 3.3891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.436268 | | 1 1 | 2 2 | 24 | | 0.229180 | | 1 1 | 3 2 | 25 | | 0.795138 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.082209 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.070311 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.100002 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.089364 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.110698 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.098486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.191824 Printed all double excitations greater than 0.056601 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= 0.256312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130542 3.552232 2 0.234930 6.392764 3 0.256312 6.974602 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 -7.592866238503978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6690 % Double Excitation Contribution : 8.3310 % ||T1||/||T2|| : 3.3171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.841785 | | 1 1 | 2 2 | 24 | | 0.221669 | | 1 1 | 3 2 | 25 | | 0.363051 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.088397 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.125921 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106128 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.116836 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.102930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.191488 Printed all double excitations greater than 0.057727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2152 % Double Excitation Contribution : 8.7848 % ||T1||/||T2|| : 3.2223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.876541 | | 1 1 | 3 2 | 25 | | -0.320682 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.081100 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.116368 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.092090 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.157817 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.105139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.191013 Printed all double excitations greater than 0.059278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9908 % Double Excitation Contribution : 8.0092 % ||T1||/||T2|| : 3.3891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.436268 | | 1 1 | 2 2 | 24 | | 0.229180 | | 1 1 | 3 2 | 25 | | 0.795138 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.082209 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.070311 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.100002 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.089364 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.110698 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.098486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.191824 Printed all double excitations greater than 0.056601 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= 0.234930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130544 3.552275 2 0.234931 6.392789 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.614247457054788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6690 % Double Excitation Contribution : 8.3310 % ||T1||/||T2|| : 3.3171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.841785 | | 1 1 | 2 2 | 24 | | 0.221664 | | 1 1 | 3 2 | 25 | | 0.363053 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.088398 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.125920 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106128 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.116836 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.102930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.191488 Printed all double excitations greater than 0.057727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2152 % Double Excitation Contribution : 8.7848 % ||T1||/||T2|| : 3.2223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.876542 | | 1 1 | 3 2 | 25 | | -0.320681 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.081100 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.116368 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.092090 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.157817 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.105139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.191013 Printed all double excitations greater than 0.059278 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130554 3.552549 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.718624345927084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6747 % Double Excitation Contribution : 8.3253 % ||T1||/||T2|| : 3.3184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.841815 | | 1 1 | 2 2 | 24 | | 0.221664 | | 1 1 | 3 2 | 25 | | 0.363061 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.088352 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.125858 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106081 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.116804 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.102913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.191494 Printed all double excitations greater than 0.057707 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 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= 0.255732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1173009954 3.1919224532 2 0.2151332291 5.8540729537 3 0.2554861081 6.9521306485 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.731877140498324 @@ 1 2 -7.634044906756329 @@ 1 3 -7.593692027740230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8214 % Double Excitation Contribution (+/-): 0.0134 % / 1.1652 % ||T1||/||T2|| : 9.1568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.828933 | | 1 1 | 2 2 | 24 | | 0.337187 | | 1 1 | 3 2 | 25 | | 0.323986 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033383 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036494 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.047157 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.022460 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.045835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.198818 Printed all double excitations greater than 0.021713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2873 % Double Excitation Contribution (+/-): 0.0060 % / 1.7067 % ||T1||/||T2|| : 7.5754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.253537 | | 1 1 | 2 2 | 24 | | 0.799507 | | 1 1 | 3 2 | 25 | | -0.366374 | | 1 1 | 6 2 | 28 | | -0.328636 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.060354 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.035764 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035930 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.042092 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045291 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.028939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198280 Printed all double excitations greater than 0.026174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7879 % Double Excitation Contribution (+/-): 0.0098 % / 2.2023 % ||T1||/||T2|| : 6.6487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.459334 | | 1 1 | 3 2 | 25 | | 0.821728 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.043003 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.044892 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.032673 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.043478 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.033441 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.050966 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.045171 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.057135 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.197775 Printed all double excitations greater than 0.029746 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= 0.255486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117301 3.191922 2 0.215133 5.854073 3 0.255486 6.952130 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 -7.593692035807268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8214 % Double Excitation Contribution (+/-): 0.0134 % / 1.1652 % ||T1||/||T2|| : 9.1568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.828933 | | 1 1 | 2 2 | 24 | | 0.337187 | | 1 1 | 3 2 | 25 | | 0.323986 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033383 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036494 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.047157 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.022460 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.045835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.198818 Printed all double excitations greater than 0.021713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2873 % Double Excitation Contribution (+/-): 0.0060 % / 1.7067 % ||T1||/||T2|| : 7.5754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.253537 | | 1 1 | 2 2 | 24 | | 0.799507 | | 1 1 | 3 2 | 25 | | -0.366374 | | 1 1 | 6 2 | 28 | | -0.328636 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.060354 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.035764 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035930 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.042092 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045291 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.028939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198280 Printed all double excitations greater than 0.026174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7879 % Double Excitation Contribution (+/-): 0.0098 % / 2.2023 % ||T1||/||T2|| : 6.6487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.459334 | | 1 1 | 3 2 | 25 | | 0.821728 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.043003 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.044892 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.032673 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.043478 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.033441 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.050966 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.045171 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.057135 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.197775 Printed all double excitations greater than 0.029746 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= 0.215133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117299 3.191872 2 0.215132 5.854051 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.634045715453102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8214 % Double Excitation Contribution (+/-): 0.0134 % / 1.1652 % ||T1||/||T2|| : 9.1568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.828934 | | 1 1 | 2 2 | 24 | | 0.337185 | | 1 1 | 3 2 | 25 | | 0.323987 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033384 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036494 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.047157 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.022460 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.045835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.198818 Printed all double excitations greater than 0.021713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2873 % Double Excitation Contribution (+/-): 0.0060 % / 1.7067 % ||T1||/||T2|| : 7.5754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.253532 | | 1 1 | 2 2 | 24 | | 0.799509 | | 1 1 | 3 2 | 25 | | -0.366372 | | 1 1 | 6 2 | 28 | | -0.328637 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.060353 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.035764 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035930 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.042092 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045291 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.028939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198280 Printed all double excitations greater than 0.026174 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117295 3.191755 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.731883299073657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8214 % Double Excitation Contribution (+/-): 0.0134 % / 1.1652 % ||T1||/||T2|| : 9.1568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.828934 | | 1 1 | 2 2 | 24 | | 0.337185 | | 1 1 | 3 2 | 25 | | 0.323987 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033384 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036494 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.047157 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.022460 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.045835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.198818 Printed all double excitations greater than 0.021713 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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= 0.339331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1728942377 4.7046915311 2 0.2625154096 7.1434076711 3 0.3390513665 9.2260570004 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.676283898118683 @@ 2 2 -7.586662726289003 @@ 2 3 -7.510126769379731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6572 % Double Excitation Contribution : 9.3428 % ||T1||/||T2|| : 3.1150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.754644 | | 2 1 | 2 2 | 13 | | -0.549974 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.089282 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.101373 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089477 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.112832 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096600 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070824 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.074055 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071733 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.075221 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.190428 Printed all double excitations greater than 0.061132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3334 % Double Excitation Contribution : 8.6666 % ||T1||/||T2|| : 3.2463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.577923 | | 2 1 | 2 2 | 13 | | 0.726255 | | 2 1 | 4 2 | 15 | | 0.216344 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.062934 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.080533 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.060900 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.095267 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073126 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.082653 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089245 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086650 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.100687 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.191137 Printed all double excitations greater than 0.058878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6936 % Double Excitation Contribution : 9.3064 % ||T1||/||T2|| : 3.1217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.935354 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.097956 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.126817 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.101805 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.156501 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.119014 | | 2 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.067266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.190466 Printed all double excitations greater than 0.061013 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= 0.339051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172894 4.704692 2 0.262515 7.143408 3 0.339051 9.226057 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 -7.510126754170967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6572 % Double Excitation Contribution : 9.3428 % ||T1||/||T2|| : 3.1150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.754644 | | 2 1 | 2 2 | 13 | | -0.549974 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.089282 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.101373 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089477 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.112832 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096600 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070824 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.074055 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071733 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.075221 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.190428 Printed all double excitations greater than 0.061132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3334 % Double Excitation Contribution : 8.6666 % ||T1||/||T2|| : 3.2463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.577923 | | 2 1 | 2 2 | 13 | | 0.726255 | | 2 1 | 4 2 | 15 | | 0.216344 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.062934 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.080533 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.060900 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.095267 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073126 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.082653 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089245 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086650 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.100687 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.191137 Printed all double excitations greater than 0.058878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6936 % Double Excitation Contribution : 9.3064 % ||T1||/||T2|| : 3.1217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.935354 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.097956 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.126817 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.101805 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.156501 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.119014 | | 2 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.067266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.190466 Printed all double excitations greater than 0.061013 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= 0.262515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172900 4.704847 2 0.262520 7.143529 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.586658266442456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6572 % Double Excitation Contribution : 9.3428 % ||T1||/||T2|| : 3.1150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.754652 | | 2 1 | 2 2 | 13 | | -0.549965 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.089282 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.101375 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089478 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.112833 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096600 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070822 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.074054 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071732 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.075220 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.190428 Printed all double excitations greater than 0.061132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3334 % Double Excitation Contribution : 8.6666 % ||T1||/||T2|| : 3.2463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.577913 | | 2 1 | 2 2 | 13 | | 0.726262 | | 2 1 | 4 2 | 15 | | 0.216346 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.062933 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.080532 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.060899 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.095265 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073125 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.082654 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089246 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086651 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.100688 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.191137 Printed all double excitations greater than 0.058878 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172907 4.705034 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.676271307294005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6638 % Double Excitation Contribution : 9.3362 % ||T1||/||T2|| : 3.1162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.754684 | | 2 1 | 2 2 | 13 | | -0.549982 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.089225 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.101322 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089437 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.112799 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096586 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070780 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.074018 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071699 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.075199 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.190435 Printed all double excitations greater than 0.061111 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.325530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1516729099 4.1272298251 2 0.2533866266 6.8950008488 3 0.3253330382 8.8527622973 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.697505225981523 @@ 2 2 -7.595791509313140 @@ 2 3 -7.523845097715820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4531 % Double Excitation Contribution (+/-): 0.0095 % / 1.5374 % ||T1||/||T2|| : 7.9778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.679892 | | 2 1 | 2 2 | 13 | | -0.634602 | | 2 1 | 3 2 | 14 | | 0.250477 | | 2 1 | 4 2 | 15 | | -0.217957 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033052 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040058 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033654 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045981 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038732 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026369 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032229 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027369 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035542 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8498 % Double Excitation Contribution (+/-): 0.0077 % / 2.1424 % ||T1||/||T2|| : 6.7459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.707658 | | 2 1 | 2 2 | 13 | | 0.615892 | | 2 1 | 4 2 | 15 | | 0.247927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.041153 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048931 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041862 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.059075 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048380 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030774 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037061 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029479 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039314 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197838 Printed all double excitations greater than 0.029327 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9335 % Double Excitation Contribution (+/-): 0.0083 % / 2.0582 % ||T1||/||T2|| : 6.8841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.313720 | | 2 1 | 3 2 | 14 | | 0.925714 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.029171 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.052116 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.055848 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047256 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.060464 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028751 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= 0.325333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151673 4.127230 2 0.253387 6.895001 3 0.325333 8.852762 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 -7.523845103717006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4531 % Double Excitation Contribution (+/-): 0.0095 % / 1.5374 % ||T1||/||T2|| : 7.9778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.679892 | | 2 1 | 2 2 | 13 | | -0.634602 | | 2 1 | 3 2 | 14 | | 0.250477 | | 2 1 | 4 2 | 15 | | -0.217957 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033052 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040058 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033654 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045981 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038732 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026369 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032229 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027369 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035542 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8498 % Double Excitation Contribution (+/-): 0.0077 % / 2.1424 % ||T1||/||T2|| : 6.7459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.707658 | | 2 1 | 2 2 | 13 | | 0.615892 | | 2 1 | 4 2 | 15 | | 0.247927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.041153 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048931 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041862 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.059075 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048380 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030774 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037061 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029479 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039314 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197838 Printed all double excitations greater than 0.029327 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9335 % Double Excitation Contribution (+/-): 0.0083 % / 2.0582 % ||T1||/||T2|| : 6.8841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.313720 | | 2 1 | 3 2 | 14 | | 0.925714 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.029171 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.052116 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.055848 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047256 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.060464 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028751 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= 0.253387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151671 4.127191 2 0.253385 6.894950 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.595793368528645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4531 % Double Excitation Contribution (+/-): 0.0095 % / 1.5374 % ||T1||/||T2|| : 7.9778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.679897 | | 2 1 | 2 2 | 13 | | -0.634599 | | 2 1 | 3 2 | 14 | | 0.250476 | | 2 1 | 4 2 | 15 | | -0.217955 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033052 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040058 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033654 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045981 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038732 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026369 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032229 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027368 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035541 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8498 % Double Excitation Contribution (+/-): 0.0077 % / 2.1424 % ||T1||/||T2|| : 6.7460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.707653 | | 2 1 | 2 2 | 13 | | 0.615896 | | 2 1 | 4 2 | 15 | | 0.247928 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.041153 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048931 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041862 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.059074 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048379 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030774 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037061 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029479 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039314 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197838 Printed all double excitations greater than 0.029327 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.151671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151670 4.127140 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.697508531262343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4531 % Double Excitation Contribution (+/-): 0.0095 % / 1.5374 % ||T1||/||T2|| : 7.9778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.679897 | | 2 1 | 2 2 | 13 | | -0.634599 | | 2 1 | 3 2 | 14 | | 0.250476 | | 2 1 | 4 2 | 15 | | -0.217955 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033052 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040058 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033654 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045981 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038732 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026369 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032229 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027368 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035541 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024875 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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= 0.339331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1728942377 4.7046915311 2 0.2625154096 7.1434076711 3 0.3390513665 9.2260570004 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.676283898118683 @@ 3 2 -7.586662726289007 @@ 3 3 -7.510126769379732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6572 % Double Excitation Contribution : 9.3428 % ||T1||/||T2|| : 3.1150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.754644 | | 3 1 | 2 2 | 13 | | -0.549974 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.089282 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.101373 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089477 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.112832 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096600 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070824 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.074055 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071733 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.075221 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.190428 Printed all double excitations greater than 0.061132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3334 % Double Excitation Contribution : 8.6666 % ||T1||/||T2|| : 3.2463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.577923 | | 3 1 | 2 2 | 13 | | 0.726255 | | 3 1 | 4 2 | 15 | | 0.216344 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.062934 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.080533 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.060900 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.095267 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073126 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.082653 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089245 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086650 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.100687 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.191137 Printed all double excitations greater than 0.058878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6936 % Double Excitation Contribution : 9.3064 % ||T1||/||T2|| : 3.1217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.935354 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.097956 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.126817 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.101805 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.156501 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.119014 | | 3 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.067266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.190466 Printed all double excitations greater than 0.061013 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= 0.339051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172894 4.704692 2 0.262515 7.143408 3 0.339051 9.226057 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 -7.510126754170967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6572 % Double Excitation Contribution : 9.3428 % ||T1||/||T2|| : 3.1150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.754644 | | 3 1 | 2 2 | 13 | | -0.549974 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.089282 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.101373 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089477 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.112832 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096600 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070824 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.074055 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071733 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.075221 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.190428 Printed all double excitations greater than 0.061132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3334 % Double Excitation Contribution : 8.6666 % ||T1||/||T2|| : 3.2463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.577923 | | 3 1 | 2 2 | 13 | | 0.726255 | | 3 1 | 4 2 | 15 | | 0.216344 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.062934 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.080533 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.060900 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.095267 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073126 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.082653 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089245 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086650 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.100687 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.191137 Printed all double excitations greater than 0.058878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6936 % Double Excitation Contribution : 9.3064 % ||T1||/||T2|| : 3.1217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.935354 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.097956 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.126817 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.101805 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.156501 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.119014 | | 3 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.067266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.190466 Printed all double excitations greater than 0.061013 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= 0.262515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172900 4.704847 2 0.262520 7.143529 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.586658266442461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6572 % Double Excitation Contribution : 9.3428 % ||T1||/||T2|| : 3.1150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.754652 | | 3 1 | 2 2 | 13 | | -0.549965 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.089282 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.101375 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089478 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.112833 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096600 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070822 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.074054 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071732 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.075220 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.190428 Printed all double excitations greater than 0.061132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3334 % Double Excitation Contribution : 8.6666 % ||T1||/||T2|| : 3.2463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.577913 | | 3 1 | 2 2 | 13 | | 0.726262 | | 3 1 | 4 2 | 15 | | 0.216346 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.062933 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.080532 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.060899 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.095265 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073125 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.082654 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089246 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086651 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.100688 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.191137 Printed all double excitations greater than 0.058878 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172907 4.705034 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.676271307294007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6638 % Double Excitation Contribution : 9.3362 % ||T1||/||T2|| : 3.1162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.754684 | | 3 1 | 2 2 | 13 | | -0.549982 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.089225 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.101322 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089437 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.112799 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096586 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070780 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.074018 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071699 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.075199 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.190435 Printed all double excitations greater than 0.061111 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.325530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1516729099 4.1272298251 2 0.2533866266 6.8950008488 3 0.3253330382 8.8527622973 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.697505225981523 @@ 3 2 -7.595791509313145 @@ 3 3 -7.523845097715821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4531 % Double Excitation Contribution (+/-): 0.0095 % / 1.5374 % ||T1||/||T2|| : 7.9778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.679892 | | 3 1 | 2 2 | 13 | | -0.634602 | | 3 1 | 3 2 | 14 | | 0.250477 | | 3 1 | 4 2 | 15 | | -0.217957 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033052 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040058 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033654 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045981 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038732 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026369 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032229 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027369 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035542 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8498 % Double Excitation Contribution (+/-): 0.0077 % / 2.1424 % ||T1||/||T2|| : 6.7459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.707658 | | 3 1 | 2 2 | 13 | | 0.615892 | | 3 1 | 4 2 | 15 | | 0.247927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.041153 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048931 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041862 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.059075 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048380 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030774 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037061 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029479 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039314 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197838 Printed all double excitations greater than 0.029327 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9335 % Double Excitation Contribution (+/-): 0.0083 % / 2.0582 % ||T1||/||T2|| : 6.8841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.313720 | | 3 1 | 3 2 | 14 | | 0.925714 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.029171 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.052116 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.055848 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047256 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.060464 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028751 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= 0.325333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151673 4.127230 2 0.253387 6.895001 3 0.325333 8.852762 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 -7.523845103717006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4531 % Double Excitation Contribution (+/-): 0.0095 % / 1.5374 % ||T1||/||T2|| : 7.9778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.679892 | | 3 1 | 2 2 | 13 | | -0.634602 | | 3 1 | 3 2 | 14 | | 0.250477 | | 3 1 | 4 2 | 15 | | -0.217957 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033052 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040058 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033654 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045981 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038732 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026369 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032229 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027369 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035542 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8498 % Double Excitation Contribution (+/-): 0.0077 % / 2.1424 % ||T1||/||T2|| : 6.7459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.707658 | | 3 1 | 2 2 | 13 | | 0.615892 | | 3 1 | 4 2 | 15 | | 0.247927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.041153 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048931 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041862 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.059075 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048380 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030774 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037061 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029479 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039314 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197838 Printed all double excitations greater than 0.029327 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9335 % Double Excitation Contribution (+/-): 0.0083 % / 2.0582 % ||T1||/||T2|| : 6.8841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.313720 | | 3 1 | 3 2 | 14 | | 0.925714 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.029171 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.052116 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.055848 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047256 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.060464 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028751 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= 0.253387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151671 4.127191 2 0.253385 6.894950 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.595793368528650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4531 % Double Excitation Contribution (+/-): 0.0095 % / 1.5374 % ||T1||/||T2|| : 7.9778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.679897 | | 3 1 | 2 2 | 13 | | -0.634599 | | 3 1 | 3 2 | 14 | | 0.250476 | | 3 1 | 4 2 | 15 | | -0.217955 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033052 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040058 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033654 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045981 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038732 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026369 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032229 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027368 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035541 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8498 % Double Excitation Contribution (+/-): 0.0077 % / 2.1424 % ||T1||/||T2|| : 6.7460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.707653 | | 3 1 | 2 2 | 13 | | 0.615896 | | 3 1 | 4 2 | 15 | | 0.247928 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.041153 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048931 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041862 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.059074 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048379 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030774 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037061 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029479 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039314 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197838 Printed all double excitations greater than 0.029327 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.151671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151670 4.127140 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.697508531262343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4531 % Double Excitation Contribution (+/-): 0.0095 % / 1.5374 % ||T1||/||T2|| : 7.9778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.679897 | | 3 1 | 2 2 | 13 | | -0.634599 | | 3 1 | 3 2 | 14 | | 0.250476 | | 3 1 | 4 2 | 15 | | -0.217955 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033052 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040058 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033654 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045981 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038732 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026369 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032229 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027368 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035541 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024875 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 0.693216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3348124090 9.1107090985 2 0.5514275046 15.0051056925 3 0.6840746456 18.6146180100 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.514365726904156 @@ 4 2 -7.297750631232640 @@ 4 3 -7.165103490255585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5285 % Double Excitation Contribution : 9.4715 % ||T1||/||T2|| : 3.0916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.947033 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.103982 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.122167 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.106254 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.138916 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.117280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.190293 Printed all double excitations greater than 0.061552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5263 % Double Excitation Contribution : 97.4737 % ||T1||/||T2|| : 0.1610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.064313 | | 4 1 | 2 2 | 6 | | -0.059031 | | 4 1 | 3 2 | 7 | | -0.132553 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.277304 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.358468 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.358468 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.413631 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.230364 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.230364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.7977 Printed all single excitations greater than 0.031789 Printed all double excitations greater than 0.197458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0050 % Double Excitation Contribution : 94.9950 % ||T1||/||T2|| : 0.2295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.117094 | | 4 1 | 3 2 | 7 | | 0.186697 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.462957 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.247716 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.247660 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.431257 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.238324 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.238327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8278 Printed all single excitations greater than 0.044744 Printed all double excitations greater than 0.194931 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= 0.684075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334813 9.110727 2 0.551447 15.005642 3 0.684094 18.615149 Converged root to diff. -0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.165083976255626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5285 % Double Excitation Contribution : 9.4715 % ||T1||/||T2|| : 3.0916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.947034 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.103983 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.122167 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.106254 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.138916 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.117280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.190293 Printed all double excitations greater than 0.061551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5264 % Double Excitation Contribution : 97.4736 % ||T1||/||T2|| : 0.1610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.064310 | | 4 1 | 2 2 | 6 | | -0.059034 | | 4 1 | 3 2 | 7 | | -0.132557 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.277296 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.358464 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.358464 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.413639 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.230368 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.230368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.7977 Printed all single excitations greater than 0.031789 Printed all double excitations greater than 0.197457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0049 % Double Excitation Contribution : 94.9951 % ||T1||/||T2|| : 0.2295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.117093 | | 4 1 | 3 2 | 7 | | 0.186695 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.462961 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.247722 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.247666 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.431250 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.238321 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.238324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8278 Printed all single excitations greater than 0.044743 Printed all double excitations greater than 0.194931 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= 0.551447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334823 9.110989 2 0.551723 15.013149 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= 0.551723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334823 9.110988 2 0.551723 15.013134 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.297455595289681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5344 % Double Excitation Contribution : 9.4656 % ||T1||/||T2|| : 3.0927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.947066 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.103938 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.122115 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.106226 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.138880 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.117272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.190299 Printed all double excitations greater than 0.061532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5327 % Double Excitation Contribution : 97.4673 % ||T1||/||T2|| : 0.1612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.064283 | | 4 1 | 2 2 | 6 | | -0.059138 | | 4 1 | 3 2 | 7 | | -0.132761 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.277180 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.358358 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.358358 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.413567 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.230449 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.230448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.7976 Printed all single excitations greater than 0.031829 Printed all double excitations greater than 0.197451 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.334823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334837 9.111386 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.514340868462974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5436 % Double Excitation Contribution : 9.4564 % ||T1||/||T2|| : 3.0943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.947114 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.103850 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.122033 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.106166 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.138822 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.117246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.190309 Printed all double excitations greater than 0.061503 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.678122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3349802927 9.1152774477 2 0.5417584386 14.7419970231 3 0.6683795068 18.1875315566 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.514197843156517 @@ 4 2 -7.307419697217122 @@ 4 3 -7.180798629102428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7859 % Double Excitation Contribution (+/-): 0.0078 % / 2.2063 % ||T1||/||T2|| : 6.6457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.983838 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.053284 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.062675 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053770 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.071516 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060952 | | 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | 0.030939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.197774 Printed all double excitations greater than 0.029760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0181 % / 99.9819 % ||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 2 2 | 12 12 | (-) 254 | -0.277124 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.363077 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.200452 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.363077 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.432484 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.244230 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.200452 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.244230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8527 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 : 18.1875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6179 % Double Excitation Contribution (+/-): 0.0097 % / 99.3724 % ||T1||/||T2|| : 0.0789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.016481 | | 4 1 | 2 2 | 6 | | 0.062960 | | 4 1 | 3 2 | 7 | | 0.044015 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.504957 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.252626 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.360293 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.504957 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.252626 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.360293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.015722 Printed all double excitations greater than 0.199381 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= 0.668380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334980 9.115268 2 0.541780 14.742581 3 0.668401 18.188126 Converged root to diff. -0.000022 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.180776788627686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7859 % Double Excitation Contribution (+/-): 0.0078 % / 2.2063 % ||T1||/||T2|| : 6.6457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.983838 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.053284 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.062675 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053770 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.071516 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060952 | | 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | 0.030939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.197774 Printed all double excitations greater than 0.029760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0181 % / 99.9819 % ||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 2 2 | 12 12 | (-) 254 | -0.277124 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.363077 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.200452 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.363077 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.432484 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.244230 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.200452 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.244230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8527 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 : 18.1881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6179 % Double Excitation Contribution (+/-): 0.0097 % / 99.3724 % ||T1||/||T2|| : 0.0789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.016480 | | 4 1 | 2 2 | 6 | | 0.062960 | | 4 1 | 3 2 | 7 | | 0.044015 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.504957 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.252626 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.360293 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.504957 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.252626 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.360293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.015722 Printed all double excitations greater than 0.199381 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= 0.541780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334976 9.115148 2 0.542049 14.749915 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= 0.542049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334976 9.115148 2 0.542049 14.749900 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.307129285155727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7859 % Double Excitation Contribution (+/-): 0.0078 % / 2.2063 % ||T1||/||T2|| : 6.6457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.983838 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.053284 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.062675 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053770 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.071516 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060952 | | 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | 0.030939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.197774 Printed all double excitations greater than 0.029760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0181 % / 99.9819 % ||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 2 2 | 12 12 | (-) 254 | -0.277072 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.363018 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.200529 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.363018 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.432398 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.244283 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.200529 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.244283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8527 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= 0.334976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334991 9.115558 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.514187515651016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7890 % Double Excitation Contribution (+/-): 0.0078 % / 2.2032 % ||T1||/||T2|| : 6.6504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.983855 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.053212 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.062605 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053722 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.071470 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060940 | | 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | 0.030942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.197777 Printed all double excitations greater than 0.029739 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.7882633416 Total MP2 energy: -7.8373763092 Total CC2 energy: -7.8375073880 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1382597 | 3.76224 | 30344.494 | 96.65 | | ^1A1 | 2 | 0.2425822 | 6.60100 | 53240.648 | 95.92 | | ^1A1 | 3 | 0.2610552 | 7.10367 | 57294.995 | 95.83 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1188479 | 3.23402 | 26084.092 | 99.50 | | ^3A1 | 2 | 0.2185528 | 5.94712 | 47966.788 | 99.25 | | ^3A1 | 3 | 0.2607778 | 7.09612 | 57234.111 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1811502 | 4.92935 | 39757.880 | 95.67 | | ^1B1 | 2 | 0.2682068 | 7.29828 | 58864.578 | 95.60 | | ^1B1 | 3 | 0.3485052 | 9.48331 | 76488.046 | 95.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1555112 | 4.23168 | 34130.772 | 99.48 | | ^3B1 | 2 | 0.2578304 | 7.01592 | 56587.225 | 98.92 | | ^3B1 | 3 | 0.3319850 | 9.03377 | 72862.284 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1811502 | 4.92935 | 39757.880 | 95.67 | | ^1B2 | 2 | 0.2682068 | 7.29828 | 58864.578 | 95.60 | | ^1B2 | 3 | 0.3485052 | 9.48331 | 76488.046 | 95.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1555112 | 4.23168 | 34130.772 | 99.48 | | ^3B2 | 2 | 0.2578304 | 7.01592 | 56587.225 | 98.92 | | ^3B2 | 3 | 0.3319850 | 9.03377 | 72862.284 | 99.21 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3428075 | 9.32827 | 75237.541 | 95.49 | | ^1A2 | 2 | 0.7060852 | 19.21356 | 154967.790 | 0.06 | | ^1A2 | 3 | 0.7722645 | 21.01438 | 169492.455 | 86.12 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3433095 | 9.34193 | 75347.733 | 99.19 | | ^3A2 | 2 | 0.7058918 | 19.20829 | 154925.336 | 0.00 | | ^3A2 | 3 | 0.7711407 | 20.98380 | 169245.811 | 99.01 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6992476972 2 ^1A1 -7.5949251444 3 ^1A1 -7.5764521807 1 ^3A1 -7.7186595185 2 ^3A1 -7.6189546181 3 ^3A1 -7.5767295867 1 ^1B1 -7.6563571564 2 ^1B1 -7.5693006355 3 ^1B1 -7.4890022055 1 ^3B1 -7.6819961447 2 ^3B1 -7.5796770190 3 ^3B1 -7.5055223939 1 ^1B2 -7.6563571564 2 ^1B2 -7.5693006355 3 ^1B2 -7.4890022055 1 ^3B2 -7.6819961447 2 ^3B2 -7.5796770190 3 ^3B2 -7.5055223939 1 ^1A2 -7.4946999244 2 ^1A2 -7.1314221784 3 ^1A2 -7.0652429330 1 ^3A2 -7.4941978540 2 ^3A2 -7.1316156112 3 ^3A2 -7.0663667239 Total SCF energy: -7.7882633416 Total RSTAR energy: -7.8375073880 Total CCSD energy: -7.8489675339 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1309989 | 3.56466 | 28750.934 | 91.94 | | ^1A1 | 2 | 0.2352591 | 6.40173 | 51633.401 | 91.41 | | ^1A1 | 3 | 0.2565546 | 6.98121 | 56307.231 | 92.19 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1173113 | 3.19220 | 25746.865 | 98.86 | | ^3A1 | 2 | 0.2152774 | 5.85800 | 47247.930 | 98.33 | | ^3A1 | 3 | 0.2557320 | 6.95882 | 56126.685 | 97.85 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1732709 | 4.71494 | 38028.563 | 90.90 | | ^1B1 | 2 | 0.2628037 | 7.15125 | 57678.745 | 91.55 | | ^1B1 | 3 | 0.3393311 | 9.23367 | 74474.561 | 90.91 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1518193 | 4.13121 | 33320.487 | 98.50 | | ^3B1 | 2 | 0.2536095 | 6.90106 | 55660.842 | 97.91 | | ^3B1 | 3 | 0.3255304 | 8.85813 | 71445.669 | 97.99 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1732709 | 4.71494 | 38028.563 | 90.90 | | ^1B2 | 2 | 0.2628037 | 7.15125 | 57678.745 | 91.55 | | ^1B2 | 3 | 0.3393311 | 9.23367 | 74474.561 | 90.91 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1518193 | 4.13121 | 33320.487 | 98.50 | | ^3B2 | 2 | 0.2536095 | 6.90106 | 55660.842 | 97.91 | | ^3B2 | 3 | 0.3255304 | 8.85813 | 71445.669 | 97.99 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3351366 | 9.11953 | 73553.985 | 90.78 | | ^1A2 | 2 | 0.5608583 | 15.26173 | 123094.176 | 2.77 | | ^1A2 | 3 | 0.6932162 | 18.86337 | 152143.369 | 6.13 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3352006 | 9.12127 | 73568.026 | 97.85 | | ^3A2 | 2 | 0.5514637 | 15.00609 | 121032.296 | 0.00 | | ^3A2 | 3 | 0.6781222 | 18.45264 | 148830.614 | 0.75 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7179686397 2 ^1A1 -7.6137084481 3 ^1A1 -7.5924129081 1 ^3A1 -7.7316561860 2 ^3A1 -7.6336901206 3 ^3A1 -7.5932355380 1 ^1B1 -7.6756966517 2 ^1B1 -7.5861638326 3 ^1B1 -7.5096364646 1 ^3B1 -7.6971482224 2 ^3B1 -7.5953580739 3 ^3B1 -7.5234371100 1 ^1B2 -7.6756966517 2 ^1B2 -7.5861638326 3 ^1B2 -7.5096364646 1 ^3B2 -7.6971482224 2 ^3B2 -7.5953580739 3 ^3B2 -7.5234371100 1 ^1A2 -7.5138309167 2 ^1A2 -7.2881091949 3 ^1A2 -7.1557513307 1 ^3A2 -7.5137669408 2 ^3A2 -7.2975038120 3 ^3A2 -7.1708453548 Total SCF energy: -7.7882633416 Total RSTAR energy: -7.8489675339 Total CC3 energy: -7.8491781359 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1305538 | 3.55255 | 28653.245 | 91.67 | | ^1A1 | 2 | 0.2349307 | 6.39279 | 51561.324 | 91.22 | | ^1A1 | 3 | 0.2563119 | 6.97460 | 56253.959 | 91.99 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1172948 | 3.19175 | 25743.241 | 98.82 | | ^3A1 | 2 | 0.2151324 | 5.85405 | 47216.108 | 98.29 | | ^3A1 | 3 | 0.2554861 | 6.95213 | 56072.717 | 97.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1729068 | 4.70503 | 37948.662 | 90.66 | | ^1B1 | 2 | 0.2625199 | 7.14353 | 57616.451 | 91.33 | | ^1B1 | 3 | 0.3390514 | 9.22606 | 74413.176 | 90.69 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1516696 | 4.12714 | 33287.630 | 98.45 | | ^3B1 | 2 | 0.2533848 | 6.89495 | 55611.528 | 97.85 | | ^3B1 | 3 | 0.3253330 | 8.85276 | 71402.347 | 97.93 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1729068 | 4.70503 | 37948.662 | 90.66 | | ^1B2 | 2 | 0.2625199 | 7.14353 | 57616.451 | 91.33 | | ^1B2 | 3 | 0.3390514 | 9.22606 | 74413.176 | 90.69 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1516696 | 4.12714 | 33287.630 | 98.45 | | ^3B2 | 2 | 0.2533848 | 6.89495 | 55611.528 | 97.85 | | ^3B2 | 3 | 0.3253330 | 8.85276 | 71402.347 | 97.93 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3348373 | 9.11139 | 73488.285 | 90.54 | | ^1A2 | 2 | 0.5517225 | 15.01313 | 121089.100 | 2.53 | | ^1A2 | 3 | 0.6840942 | 18.61515 | 150141.312 | 5.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3349906 | 9.11556 | 73521.942 | 97.79 | | ^3A2 | 2 | 0.5420489 | 14.74990 | 118965.971 | 0.00 | | ^3A2 | 3 | 0.6684013 | 18.18813 | 146697.138 | 0.62 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7186243459 2 ^1A1 -7.6142474571 3 ^1A1 -7.5928662385 1 ^3A1 -7.7318832991 2 ^3A1 -7.6340457155 3 ^3A1 -7.5936920358 1 ^1B1 -7.6762713073 2 ^1B1 -7.5866582664 3 ^1B1 -7.5101267542 1 ^3B1 -7.6975085313 2 ^3B1 -7.5957933685 3 ^3B1 -7.5238451037 1 ^1B2 -7.6762713073 2 ^1B2 -7.5866582664 3 ^1B2 -7.5101267542 1 ^3B2 -7.6975085313 2 ^3B2 -7.5957933685 3 ^3B2 -7.5238451037 1 ^1A2 -7.5143408685 2 ^1A2 -7.2974555953 3 ^1A2 -7.1650839763 1 ^3A2 -7.5141875157 2 ^3A2 -7.3071292852 3 ^3A2 -7.1807767886 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 659.438 119.630 Date and time (Linux) : Wed Oct 9 17:24:11 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 11 minutes 0 seconds Total wall time used in DALTON: 2 minutes 0 seconds Date and time (Linux) : Wed Oct 9 17:24:11 2019 Host name : nazare087.cluster