************************************************************************ *************** 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 17:22:10 2019 Host name : nazare066.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 1.400 ******************************************************************* *********** 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 -0.17584557 Isotope 1 1 : 0.00000000 0.00000000 1.22415443 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 -0.1758455750 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2241544250 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 : 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.483673 0.000000 1.000000 0.000000 IC 0.483673 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1044877.94 MHz ( 34.853377 cm-1) @ Nuclear repulsion energy : 2.142857142857 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 0.69661770 1.77062547 5.90617082 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 0.31 seconds Total CPU time used in HERMIT: 0.33 seconds Total wall time used in HERMIT: 0.07 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 -2.570353 -0.508791 -0.154799 -0.070057 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 17:22:10 2019 Host name : nazare066.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 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 0.10 seconds WALL time used in FORMSUP is 0.01 seconds @ 1 -7.61539417326 1.18D+00 -7.62D+00 2 0 0 0 Virial theorem: -V/T = 1.844541 @ MULPOP Li 0.45; H -0.45; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.66927209938 2.26D-01 -5.39D-02 2 0 0 0 Virial theorem: -V/T = 1.886301 @ MULPOP Li -0.18; H 0.18; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.67637585204 6.78D-02 -7.10D-03 2 0 0 0 Virial theorem: -V/T = 1.891018 @ MULPOP Li -0.32; H 0.32; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.67819195205 2.64D-02 -1.82D-03 2 0 0 0 Virial theorem: -V/T = 1.892489 @ MULPOP Li -0.32; H 0.32; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.67865846661 5.99D-03 -4.67D-04 2 0 0 0 Virial theorem: -V/T = 1.893013 @ MULPOP Li -0.30; H 0.30; ----------------------------------------------------------------------------- @ 6 -7.67868913293 9.25D-04 -3.07D-05 2 0 0 0 Virial theorem: -V/T = 1.893083 @ MULPOP Li -0.30; H 0.30; ----------------------------------------------------------------------------- @ 7 -7.67868975732 8.71D-05 -6.24D-07 2 0 0 0 Virial theorem: -V/T = 1.893101 @ MULPOP Li -0.30; H 0.30; ----------------------------------------------------------------------------- @ 8 -7.67868975991 9.35D-06 -2.58D-09 2 0 0 0 Virial theorem: -V/T = 1.893101 @ MULPOP Li -0.30; H 0.30; ----------------------------------------------------------------------------- @ 9 -7.67868975993 1.08D-06 -2.11D-11 2 0 0 0 Virial theorem: -V/T = 1.893101 @ MULPOP Li -0.30; H 0.30; ----------------------------------------------------------------------------- @ 10 -7.67868975993 3.73D-07 -3.82D-13 2 0 0 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -7.678689759928 3.73D-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 -2.51565283 -0.30583260 0.00541362 0.06275367 0.10618487 0.21154577 0.23583599 0.23980452 0.37852504 0.56696838 0.64956234 0.73335662 0.75229888 0.78682627 1.08049452 1.30763384 1.82160905 2.06488349 2.49811384 3.70803873 4.68445646 4.83058681 2 B1 0.03697756 0.12616849 0.23564964 0.36993742 0.70901015 0.74697973 0.76774222 0.93431245 1.75891538 3.72876648 4.65726693 3 B2 0.03697756 0.12616849 0.23564964 0.36993742 0.70901015 0.74697973 0.76774222 0.93431245 1.75891538 3.72876648 4.65726693 4 A2 0.23583599 0.73335662 0.78682627 3.70803873 E(LUMO) : 0.00541362 au (symmetry 1) - E(HOMO) : -0.30583260 au (symmetry 1) ------------------------------------------ gap : 0.31124622 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.200 0.025 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.678689759928 @ Nuclear repulsion: 2.142857142857 @ Electronic energy: -9.821546902785 @ Final gradient norm: 0.000000373168 Date and time (Linux) : Wed Oct 9 17:22:10 2019 Host name : nazare066.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 1.0069 0.0482 -0.0554 0.0128 -0.1629 -0.0103 0.0000 2 Li :s 0.0981 1.7416 -0.1109 0.1367 -1.5224 -0.0906 0.0000 3 Li :s -0.0335 -0.3689 0.1792 3.3294 -0.1463 1.4823 -0.0000 4 Li :s -0.0495 -0.8141 1.2641 -1.0223 3.3010 0.5442 -0.0000 5 Li :pz -0.0083 1.5261 -0.2513 0.8083 1.7370 0.1288 0.0000 6 Li :pz 0.0075 -0.6510 0.1194 1.3325 -0.2069 -0.2337 -0.0000 7 Li :pz 0.0029 -0.5930 -0.4423 -1.7843 -1.0701 0.2722 -0.0000 8 Li :dxx 0.0000 -0.0224 0.0125 0.0686 -0.0698 0.2894 0.1258 9 Li :dyy 0.0000 -0.0224 0.0125 0.0686 -0.0698 0.2894 -0.1258 10 Li :dzz 0.0013 0.0208 0.0115 0.0463 0.0172 0.0347 -0.0000 11 Li :dxx -0.0023 -0.0359 -0.1126 -0.1458 -0.3654 -0.4749 -0.5844 12 Li :dyy -0.0023 -0.0359 -0.1126 -0.1458 -0.3654 -0.4749 0.5844 13 Li :dzz -0.0008 -0.0226 -0.0337 0.2458 -0.5361 0.7260 -0.0000 14 Li :fxxz 0.0015 -0.0085 0.0039 0.0538 -0.0483 0.1804 0.0253 15 Li :fyyz 0.0015 -0.0085 0.0039 0.0538 -0.0483 0.1804 -0.0253 16 Li :fzzz 0.0012 -0.0000 0.0055 0.0765 -0.0474 0.1634 -0.0000 17 H :s 0.1727 0.9467 -0.1515 0.0671 0.1065 0.3171 -0.0000 18 H :s -0.0790 -0.2475 -0.0160 0.4589 -0.6566 0.5579 -0.0000 19 H :s -0.0891 -0.3685 -0.3484 -3.6795 0.2606 -3.5329 0.0000 20 H :pz -0.0128 -0.0101 0.0053 0.0023 0.0049 -0.0014 -0.0000 21 H :pz 0.0025 -0.0267 0.0228 -0.0800 0.1656 -0.1794 0.0000 22 H :dxx -0.0017 0.0050 0.0016 -0.0115 0.0104 0.0099 -0.0057 23 H :dyy -0.0017 0.0050 0.0016 -0.0115 0.0104 0.0099 0.0057 24 H :dzz 0.0019 0.0105 -0.0042 -0.0107 -0.0068 0.0173 0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0942 -0.3463 0.2066 0.1030 0.0000 2 Li :s 0.6755 -0.7073 0.7959 0.6794 0.0000 3 Li :s -11.9345 1.5135 -20.3944 -5.0721 -0.0000 4 Li :s 0.3084 2.6520 -0.2494 -0.0667 -0.0000 5 Li :pz -0.0659 2.1991 -4.9695 -4.0891 0.0000 6 Li :pz -4.5661 -0.8907 -1.9629 0.5244 -0.0000 7 Li :pz 1.1623 -0.9717 2.5115 1.9502 0.0000 8 Li :dxx -0.2693 -0.1702 -0.7091 0.6505 0.6238 9 Li :dyy -0.2693 -0.1702 -0.7091 0.6505 -0.6238 10 Li :dzz -0.1440 0.1460 -0.2583 -0.3300 -0.0000 11 Li :dxx 0.6129 -0.8915 1.1583 -0.0273 -0.3997 12 Li :dyy 0.6129 -0.8915 1.1583 -0.0273 0.3997 13 Li :dzz -0.8195 -1.1639 -0.8635 0.4163 -0.0000 14 Li :fxxz -0.2260 -0.1691 -0.6720 0.1462 -0.2605 15 Li :fyyz -0.2260 -0.1691 -0.6720 0.1462 0.2605 16 Li :fzzz -0.2690 -0.1620 -0.6564 0.2236 0.0000 17 H :s 0.8569 0.4328 0.4810 -0.1079 -0.0000 18 H :s -1.7792 -1.7959 -3.3583 0.0898 -0.0000 19 H :s 12.9617 1.3399 24.4978 3.2254 0.0000 20 H :pz -0.0268 0.0126 -0.0296 0.0023 -0.0000 21 H :pz 0.1900 0.3995 0.4307 -0.3828 0.0000 22 H :dxx 0.0379 0.0315 0.0530 0.0485 0.0012 23 H :dyy 0.0379 0.0315 0.0530 0.0485 -0.0012 24 H :dzz 0.0483 -0.0104 0.0739 0.0757 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.4181 -0.4996 0.4664 -3.4442 2.6824 1.6905 0.0000 2 Li :px -0.5235 -1.4882 -0.3982 3.9682 -1.4531 -0.8602 -0.0000 3 Li :px 0.9871 1.3168 -0.1191 0.5575 -1.0158 -0.6555 -0.0000 4 Li :dxz 0.0321 -0.0442 0.4414 0.1225 1.8032 0.0954 0.0000 5 Li :dxz -0.0969 0.2012 -1.2102 0.0179 -0.9798 0.1145 -0.0000 6 Li :fxxx 0.0149 0.0606 -0.0334 -0.1958 -0.0822 -0.2017 0.2041 7 Li :fxyy 0.0149 0.0606 -0.0334 -0.1958 -0.0822 -0.2017 -0.6124 8 Li :fxzz 0.0202 0.0480 0.0768 -0.1905 0.1222 0.6664 -0.0000 9 H :px 0.0038 -0.0065 0.0108 -0.0097 0.0640 0.0375 -0.0000 10 H :px -0.0119 0.0221 -0.2552 -0.0694 -0.5739 -0.4579 -0.0000 11 H :dxz -0.0002 -0.0017 0.0132 0.0071 0.0167 -0.0029 0.0000 Orbital 8 9 10 1 Li :px -5.3139 12.1899 3.2811 2 Li :px 1.2623 -6.4661 -1.3056 3 Li :px 2.4727 -4.6509 -1.3747 4 Li :dxz 0.1747 2.0084 0.0339 5 Li :dxz -0.0551 -0.5677 -0.0746 6 Li :fxxx 0.4226 -0.2780 -0.1442 7 Li :fxyy 0.4226 -0.2780 -0.1442 8 Li :fxzz 0.4676 0.2533 -0.2516 9 H :px 0.0134 0.1019 -0.5405 10 H :px -0.1463 -3.1349 0.1562 11 H :dxz -0.0215 0.0891 1.0316 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.4181 -0.4996 0.4664 -3.4442 2.6824 1.6905 -0.0000 2 Li :py -0.5235 -1.4882 -0.3982 3.9682 -1.4531 -0.8602 0.0000 3 Li :py 0.9871 1.3168 -0.1191 0.5575 -1.0158 -0.6555 0.0000 4 Li :dyz 0.0321 -0.0442 0.4414 0.1225 1.8032 0.0954 -0.0000 5 Li :dyz -0.0969 0.2012 -1.2102 0.0179 -0.9798 0.1145 0.0000 6 Li :fxxy 0.0149 0.0606 -0.0334 -0.1958 -0.0822 -0.2017 -0.6124 7 Li :fyyy 0.0149 0.0606 -0.0334 -0.1958 -0.0822 -0.2017 0.2041 8 Li :fyzz 0.0202 0.0480 0.0768 -0.1905 0.1222 0.6664 0.0000 9 H :py 0.0038 -0.0065 0.0108 -0.0097 0.0640 0.0375 -0.0000 10 H :py -0.0119 0.0221 -0.2552 -0.0694 -0.5739 -0.4579 -0.0000 11 H :dyz -0.0002 -0.0017 0.0132 0.0071 0.0167 -0.0029 -0.0000 Orbital 8 9 10 1 Li :py -5.3139 12.1899 3.2811 2 Li :py 1.2623 -6.4661 -1.3056 3 Li :py 2.4727 -4.6509 -1.3747 4 Li :dyz 0.1747 2.0084 0.0339 5 Li :dyz -0.0551 -0.5677 -0.0746 6 Li :fxxy 0.4226 -0.2780 -0.1442 7 Li :fyyy 0.4226 -0.2780 -0.1442 8 Li :fyzz 0.4676 0.2533 -0.2516 9 H :py 0.0134 0.1019 -0.5405 10 H :py -0.1463 -3.1349 0.1562 11 H :dyz -0.0215 0.0891 1.0316 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2517 -1.2475 -0.7600 -0.3606 2 Li :dxy 1.1688 0.7993 0.4281 0.1703 3 Li :fxyz -0.0506 0.5210 -0.8596 -0.2118 4 H :dxy 0.0114 -0.0024 0.0336 1.0640 Total CPU time used in SIRIUS : 0.27 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:22:10 2019 Host name : nazare066.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 : -7.7293298910187911 Iter. 1: Coupled cluster CC2 energy : -7.7293270096128603 Iter. 2: Coupled cluster CC2 energy : -7.7294775096969275 Iter. 3: Coupled cluster CC2 energy : -7.7294809401524551 Iter. 4: Coupled cluster CC2 energy : -7.7294780247352461 Iter. 5: Coupled cluster CC2 energy : -7.7294788216669756 Iter. 6: Coupled cluster CC2 energy : -7.7294788048248799 Iter. 7: Coupled cluster CC2 energy : -7.7294787520231560 Iter. 8: Coupled cluster CC2 energy : -7.7294787543697883 CC2 energy converged to within 0.10D-07 is -7.729478754370 Final 2-norm of the CC vector function: 6.66009256D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.6786897599 Total MP2 energy: -7.7293298910 Total CC2 energy: -7.7294787544 +--------------------------------------------+ ! 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 0.1221194036 3.3230380099 2 0.2336243409 6.3572417003 3 0.2481578309 6.7527180812 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.607359350805402 @@ 1 2 -7.495854413498078 @@ 1 3 -7.481320923473660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7877 % Double Excitation Contribution : 3.2123 % ||T1||/||T2|| : 5.4891 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 | | 0.862032 | | 1 1 | 2 2 | 24 | | -0.224206 | | 1 1 | 3 2 | 25 | | -0.380868 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.064034 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.083916 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.067655 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.061784 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.053464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196761 Printed all double excitations greater than 0.035846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7998 % Double Excitation Contribution : 4.2002 % ||T1||/||T2|| : 4.7758 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 | | 0.916950 | | 1 1 | 3 2 | 25 | | -0.270046 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.053839 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.097168 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.050215 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.060591 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.103173 | | 1 1 1 1 | 7 2 2 2 | 29 24 | 430 | 0.046630 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.055342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195755 Printed all double excitations greater than 0.040989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7000 % Double Excitation Contribution : 4.3000 % ||T1||/||T2|| : 4.7176 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 | | 0.441931 | | 1 1 | 3 2 | 25 | | 0.826984 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.051927 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.046169 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.079216 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.050688 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.075900 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.063780 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.072202 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.056841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.195653 Printed all double excitations greater than 0.041473 -------------------------- 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 0.1015568958 2.7635037105 2 0.2088630949 5.6834539223 3 0.2479828208 6.7479558152 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.627921858580168 @@ 1 2 -7.520615659481180 @@ 1 3 -7.481495933534908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5223 % Double Excitation Contribution (+/-): 0.0116 % / 0.4662 % ||T1||/||T2|| : 14.4333 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 | | 0.817506 | | 1 1 | 2 2 | 24 | | -0.357894 | | 1 1 | 3 2 | 25 | | -0.318324 | | 1 1 | 6 2 | 28 | | -0.203005 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.022510 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.026096 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.026983 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.016647 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.026448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199522 Printed all double excitations greater than 0.013824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2284 % Double Excitation Contribution (+/-): 0.0066 % / 0.7650 % ||T1||/||T2|| : 11.3403 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 | | 0.307747 | | 1 1 | 2 2 | 24 | | 0.777818 | | 1 1 | 3 2 | 25 | | -0.364634 | | 1 1 | 6 2 | 28 | | 0.341012 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.047091 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.017966 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.022084 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.022943 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.029852 | | 1 1 1 1 | 7 2 2 2 | 29 24 | (-) 430 | 0.018049 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.025324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9335 % Double Excitation Contribution (+/-): 0.0097 % / 1.0567 % ||T1||/||T2|| : 9.6317 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 | | 0.460292 | | 1 1 | 3 2 | 25 | | 0.834490 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.039578 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.026485 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.024972 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.031403 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.040161 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032203 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.035818 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.027497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020654 ******************************************************************************* -------------------------- 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 0.1688179147 4.5937691374 2 0.2564508254 6.9783819397 3 0.3381920940 9.2026750078 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.560660839707248 @@ 2 2 -7.473027929014920 @@ 2 3 -7.391286660326528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6470 % Double Excitation Contribution : 4.3530 % ||T1||/||T2|| : 4.6875 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 | | 0.777900 | | 2 1 | 2 2 | 13 | | -0.564187 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.072152 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.079447 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.067853 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.071088 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.054509 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.048592 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044715 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.051027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195599 Printed all double excitations greater than 0.041728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4997 % Double Excitation Contribution : 4.5003 % ||T1||/||T2|| : 4.6066 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 | | 0.583061 | | 2 1 | 2 2 | 13 | | 0.747355 | | 2 1 | 4 2 | 15 | | 0.228692 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.059964 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.078583 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.046166 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.069751 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.058270 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.064272 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.061055 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.062885 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.054728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.195448 Printed all double excitations greater than 0.042428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8770 % Double Excitation Contribution : 4.1230 % ||T1||/||T2|| : 4.8223 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 | | 0.967163 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.062295 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.086336 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.065738 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.100004 | | 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.050763 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.064358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195834 Printed all double excitations greater than 0.040610 ******************************************************************************* -------------------------- 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 0.1407532622 3.8300910961 2 0.2462029256 6.6995224017 3 0.3218424103 8.7577774807 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.588725492186376 @@ 2 2 -7.483275828785404 @@ 2 3 -7.407636344109424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5041 % Double Excitation Contribution (+/-): 0.0084 % / 0.4875 % ||T1||/||T2|| : 14.1654 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 | | 0.661977 | | 2 1 | 2 2 | 13 | | -0.651210 | | 2 1 | 3 2 | 14 | | -0.253671 | | 2 1 | 4 2 | 15 | | -0.239638 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.019217 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.025365 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.019854 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.025940 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.019613 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.015972 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.016959 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.015568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199503 Printed all double excitations greater than 0.014084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8853 % Double Excitation Contribution (+/-): 0.0079 % / 1.1067 % ||T1||/||T2|| : 9.4187 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 | | 0.735117 | | 2 1 | 2 2 | 13 | | 0.591637 | | 2 1 | 4 2 | 15 | | 0.249827 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035331 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043637 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.032845 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.043191 | | 2 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.021519 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028052 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.021969 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.026919 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.023301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1930 % Double Excitation Contribution (+/-): 0.0085 % / 0.7985 % ||T1||/||T2|| : 11.0869 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 | | -0.327741 | | 2 1 | 3 2 | 14 | | 0.927892 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.019074 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.019643 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.033143 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.036173 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.030043 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.033203 | | 2 1 1 1 | 7 6 1 2 | 7 28 | (-) 601 | -0.018611 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199191 Printed all double excitations greater than 0.017966 ******************************************************************************* -------------------------- 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 0.1688179147 4.5937691374 2 0.2564508254 6.9783819397 3 0.3381920940 9.2026750078 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.560660839707248 @@ 3 2 -7.473027929014926 @@ 3 3 -7.391286660326530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6470 % Double Excitation Contribution : 4.3530 % ||T1||/||T2|| : 4.6875 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 | | 0.777900 | | 3 1 | 2 2 | 13 | | -0.564187 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.072152 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.079447 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.067853 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.071088 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.054509 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.048592 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044715 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.051027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195599 Printed all double excitations greater than 0.041728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4997 % Double Excitation Contribution : 4.5003 % ||T1||/||T2|| : 4.6066 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 | | 0.583061 | | 3 1 | 2 2 | 13 | | 0.747355 | | 3 1 | 4 2 | 15 | | 0.228692 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.059964 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.078583 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.046166 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.069751 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.058270 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.064272 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.061055 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.062885 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.054728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.195448 Printed all double excitations greater than 0.042428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8770 % Double Excitation Contribution : 4.1230 % ||T1||/||T2|| : 4.8223 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 | | 0.967163 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.062295 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.086336 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.065738 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.100004 | | 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.050763 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.064358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195834 Printed all double excitations greater than 0.040610 ******************************************************************************* -------------------------- 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 0.1407532622 3.8300910961 2 0.2462029256 6.6995224017 3 0.3218424103 8.7577774807 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.588725492186377 @@ 3 2 -7.483275828785409 @@ 3 3 -7.407636344109426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5041 % Double Excitation Contribution (+/-): 0.0084 % / 0.4875 % ||T1||/||T2|| : 14.1654 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 | | 0.661977 | | 3 1 | 2 2 | 13 | | -0.651210 | | 3 1 | 3 2 | 14 | | -0.253671 | | 3 1 | 4 2 | 15 | | -0.239638 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.019217 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.025365 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.019854 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.025940 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.019613 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.015972 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.016959 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.015568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199503 Printed all double excitations greater than 0.014084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8853 % Double Excitation Contribution (+/-): 0.0079 % / 1.1067 % ||T1||/||T2|| : 9.4187 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 | | 0.735117 | | 3 1 | 2 2 | 13 | | 0.591637 | | 3 1 | 4 2 | 15 | | 0.249827 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035331 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043637 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.032845 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.043191 | | 3 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.021519 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028052 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.021969 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.026919 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.023301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1930 % Double Excitation Contribution (+/-): 0.0085 % / 0.7985 % ||T1||/||T2|| : 11.0869 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 | | -0.327741 | | 3 1 | 3 2 | 14 | | 0.927892 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.019074 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.019643 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.033143 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.036173 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.030043 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.033203 | | 3 1 1 1 | 7 6 1 2 | 7 28 | (-) 601 | -0.018611 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199191 Printed all double excitations greater than 0.017966 ******************************************************************************* -------------------------- 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 0.3318901470 9.0311903065 2 0.6858469152 18.6628439184 3 0.7558699431 20.5682674352 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.397588607335176 @@ 4 2 -7.043631839182605 @@ 4 3 -6.973608811244237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3404 % Double Excitation Contribution : 4.6596 % ||T1||/||T2|| : 4.5234 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 | | 0.972497 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.080381 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.090623 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.083750 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.085090 | | 4 1 1 1 | 1 4 2 2 | 5 26 | 689 | 0.048055 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.065293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.195285 Printed all double excitations greater than 0.043172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0658 % Double Excitation Contribution : 99.9342 % ||T1||/||T2|| : 0.0257 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 | | 0.024872 | | 4 1 | 3 2 | 7 | | 0.005989 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.005132 Printed all double excitations greater than 0.199934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7945 % Double Excitation Contribution : 19.2055 % ||T1||/||T2|| : 2.0511 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 | | 0.734285 | | 4 1 | 3 2 | 7 | | 0.510640 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.246720 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.246723 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.132654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.179772 Printed all double excitations greater than 0.087648 ******************************************************************************* -------------------------- 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 0.3323884735 9.0447504585 2 0.6856203063 18.6566775763 3 0.7560674922 20.5736430187 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.397090280900320 @@ 4 2 -7.043858448090791 @@ 4 3 -6.973411262179400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1798 % Double Excitation Contribution (+/-): 0.0081 % / 0.8122 % ||T1||/||T2|| : 10.9962 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 | | 0.990623 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.033227 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.040644 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.033583 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.040974 | | 4 1 1 1 | 1 4 2 2 | 5 26 | (-) 689 | -0.020493 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.032451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6567 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 : 20.5736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6552 % Double Excitation Contribution (+/-): 0.0075 % / 1.3373 % ||T1||/||T2|| : 8.5650 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 | | -0.730044 | | 4 1 | 3 2 | 7 | | -0.668199 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.056112 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.056118 | | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.028838 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.025699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023193 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 : -7.7294787543697883 Iter. 1: Coupled cluster CCSD energy : -7.7378383496918364 Iter. 2: Coupled cluster CCSD energy : -7.7413798354656409 Iter. 3: Coupled cluster CCSD energy : -7.7414159196405361 Iter. 4: Coupled cluster CCSD energy : -7.7414333415387633 Iter. 5: Coupled cluster CCSD energy : -7.7414475376314771 Iter. 6: Coupled cluster CCSD energy : -7.7414539194660090 Iter. 7: Coupled cluster CCSD energy : -7.7414564107826314 Iter. 8: Coupled cluster CCSD energy : -7.7414563051983265 Iter. 9: Coupled cluster CCSD energy : -7.7414562410266115 Iter. 10: Coupled cluster CCSD energy : -7.7414561648423561 Iter. 11: Coupled cluster CCSD energy : -7.7414561239125614 Iter. 12: Coupled cluster CCSD energy : -7.7414561437620639 Iter. 13: Coupled cluster CCSD energy : -7.7414561540378397 Iter. 14: Coupled cluster CCSD energy : -7.7414561541115559 CCSD energy converged to within 0.10D-07 is -7.741456154112 Final 2-norm of the CC vector function: 1.68255131D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.6786897599 Total RSTAR energy: -7.7294787544 Total CCSD energy: -7.7414561541 +--------------------------------------------+ ! 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 0.1153107224 3.1377643701 2 0.2262808111 6.1574140915 3 0.2438956614 6.6367385495 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.626145431737164 @@ 1 2 -7.515175342961750 @@ 1 3 -7.497560492711476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7537 % Double Excitation Contribution : 8.2463 % ||T1||/||T2|| : 3.3357 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 | | 0.837500 | | 1 1 | 2 2 | 24 | | -0.226222 | | 1 1 | 3 2 | 25 | | -0.368888 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.091532 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.126788 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.105883 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.114805 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.100135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.191576 Printed all double excitations greater than 0.057433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8399 % Double Excitation Contribution : 9.1601 % ||T1||/||T2|| : 3.1491 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 | | 0.876974 | | 1 1 | 3 2 | 25 | | -0.308026 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.086641 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.119901 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.094207 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.162055 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.105308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.190620 Printed all double excitations greater than 0.060531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7972 % Double Excitation Contribution : 8.2028 % ||T1||/||T2|| : 3.3453 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 | | 0.439290 | | 1 1 | 2 2 | 24 | | 0.214583 | | 1 1 | 3 2 | 25 | | 0.794484 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.057385 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.085851 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.074320 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.057609 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.100238 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.089121 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.110255 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.096746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.191622 Printed all double excitations greater than 0.057281 -------------------------- 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 0.1008137297 2.7432811320 2 0.2056925673 5.5971794781 3 0.2430231870 6.6129973147 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.640642424431626 @@ 1 2 -7.535763586804413 @@ 1 3 -7.498432967062548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8787 % Double Excitation Contribution (+/-): 0.0135 % / 1.1078 % ||T1||/||T2|| : 9.3905 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 | | 0.824446 | | 1 1 | 2 2 | 24 | | -0.339507 | | 1 1 | 3 2 | 25 | | -0.328759 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.032448 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.035930 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.045579 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.023458 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.044064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1988 % Double Excitation Contribution (+/-): 0.0060 % / 1.7952 % ||T1||/||T2|| : 7.3836 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 | | 0.258100 | | 1 1 | 2 2 | 24 | | 0.793349 | | 1 1 | 3 2 | 25 | | -0.364447 | | 1 1 | 6 2 | 28 | | 0.338063 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.064018 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.038356 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.036354 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.041711 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045013 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.029723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198191 Printed all double excitations greater than 0.026842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7171 % Double Excitation Contribution (+/-): 0.0096 % / 2.2733 % ||T1||/||T2|| : 6.5425 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 | | 0.463816 | | 1 1 | 3 2 | 25 | | 0.820826 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044537 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.047330 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.033506 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.045797 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.034516 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.051929 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.045555 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.057547 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.048791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.197704 Printed all double excitations greater than 0.030218 ******************************************************************************* -------------------------- 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 0.1608807691 4.3777884196 2 0.2512467078 6.8367706969 3 0.3288689111 8.9489782945 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.580575385026915 @@ 2 2 -7.490209446332634 @@ 2 3 -7.412587243015880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3495 % Double Excitation Contribution : 9.6505 % ||T1||/||T2|| : 3.0598 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 | | 0.746596 | | 2 1 | 2 2 | 13 | | -0.558031 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.094749 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102851 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090222 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.113123 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.095556 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.076465 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.076447 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.073334 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076330 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.190105 Printed all double excitations greater than 0.062130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0536 % Double Excitation Contribution : 8.9464 % ||T1||/||T2|| : 3.1902 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 | | 0.584960 | | 2 1 | 2 2 | 13 | | 0.717538 | | 2 1 | 4 2 | 15 | | 0.221353 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.068702 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.084308 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.063530 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.099225 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074628 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.086732 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089514 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086165 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.099833 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.090583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.190844 Printed all double excitations greater than 0.059821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2761 % Double Excitation Contribution : 9.7239 % ||T1||/||T2|| : 3.0470 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 | | 0.934083 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.105956 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.130632 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.104013 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.159716 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.119734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190027 Printed all double excitations greater than 0.062366 ******************************************************************************* -------------------------- 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 0.1377884323 3.7494139697 2 0.2420374743 6.5861747057 3 0.3153749742 8.5817895919 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.603667721859649 @@ 2 2 -7.499418679836155 @@ 2 3 -7.426081179956672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4747 % Double Excitation Contribution (+/-): 0.0095 % / 1.5158 % ||T1||/||T2|| : 8.0351 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 | | 0.668645 | | 2 1 | 2 2 | 13 | | -0.644024 | | 2 1 | 3 2 | 14 | | -0.246168 | | 2 1 | 4 2 | 15 | | -0.229334 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034045 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.039763 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033069 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045231 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.037320 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027578 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032629 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027301 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035529 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7541 % Double Excitation Contribution (+/-): 0.0076 % / 2.2383 % ||T1||/||T2|| : 6.5974 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 | | 0.716904 | | 2 1 | 2 2 | 13 | | 0.604349 | | 2 1 | 4 2 | 15 | | 0.253588 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.045115 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.051298 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043578 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.061526 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049596 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031540 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.036668 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038437 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197741 Printed all double excitations greater than 0.029973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8424 % Double Excitation Contribution (+/-): 0.0081 % / 2.1495 % ||T1||/||T2|| : 6.7341 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 | | -0.307339 | | 2 1 | 3 2 | 14 | | 0.927759 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.056187 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.057662 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.048295 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.062004 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197831 Printed all double excitations greater than 0.029377 ******************************************************************************* -------------------------- 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 0.1608807691 4.3777884196 2 0.2512467078 6.8367706969 3 0.3288689111 8.9489782945 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.580575385026914 @@ 3 2 -7.490209446332631 @@ 3 3 -7.412587243015880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3495 % Double Excitation Contribution : 9.6505 % ||T1||/||T2|| : 3.0598 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 | | 0.746596 | | 3 1 | 2 2 | 13 | | -0.558031 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.094749 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102851 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090222 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.113123 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.095556 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.076465 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.076447 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.073334 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076330 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.190105 Printed all double excitations greater than 0.062130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0536 % Double Excitation Contribution : 8.9464 % ||T1||/||T2|| : 3.1902 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 | | 0.584960 | | 3 1 | 2 2 | 13 | | 0.717538 | | 3 1 | 4 2 | 15 | | 0.221353 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.068702 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.084308 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.063530 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.099225 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074628 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.086732 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089514 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086165 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.099833 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.090583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.190844 Printed all double excitations greater than 0.059821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2761 % Double Excitation Contribution : 9.7239 % ||T1||/||T2|| : 3.0470 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 | | 0.934083 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.105956 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.130632 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.104013 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.159716 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.119734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190027 Printed all double excitations greater than 0.062366 ******************************************************************************* -------------------------- 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 0.1377884323 3.7494139697 2 0.2420374743 6.5861747057 3 0.3153749742 8.5817895919 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.603667721859646 @@ 3 2 -7.499418679836151 @@ 3 3 -7.426081179956670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4747 % Double Excitation Contribution (+/-): 0.0095 % / 1.5158 % ||T1||/||T2|| : 8.0351 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 | | 0.668645 | | 3 1 | 2 2 | 13 | | -0.644024 | | 3 1 | 3 2 | 14 | | -0.246168 | | 3 1 | 4 2 | 15 | | -0.229334 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034045 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.039763 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033069 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045231 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.037320 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027578 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032629 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027301 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035529 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7541 % Double Excitation Contribution (+/-): 0.0076 % / 2.2383 % ||T1||/||T2|| : 6.5974 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 | | 0.716904 | | 3 1 | 2 2 | 13 | | 0.604349 | | 3 1 | 4 2 | 15 | | 0.253588 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.045115 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.051298 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043578 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.061526 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049596 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031540 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.036668 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038437 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197741 Printed all double excitations greater than 0.029973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8424 % Double Excitation Contribution (+/-): 0.0081 % / 2.1495 % ||T1||/||T2|| : 6.7341 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 | | -0.307339 | | 3 1 | 3 2 | 14 | | 0.927759 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.056187 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.057662 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.048295 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.062004 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197831 Printed all double excitations greater than 0.029377 ******************************************************************************* -------------------------- 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 0.3239082587 8.8139920762 2 0.5199647188 14.1489597401 3 0.6551227602 17.8267971332 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.417547895414055 @@ 4 2 -7.221491435266645 @@ 4 3 -7.086333393884889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0085 % Double Excitation Contribution : 9.9915 % ||T1||/||T2|| : 3.0014 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 | | 0.944163 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.110186 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.124572 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.107188 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.140625 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.189746 Printed all double excitations greater than 0.063219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5613 % Double Excitation Contribution : 97.4387 % ||T1||/||T2|| : 0.1621 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 | | -0.076705 | | 4 1 | 2 2 | 6 | | -0.065643 | | 4 1 | 3 2 | 7 | | -0.123840 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.271321 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.356621 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.356621 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.420599 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.223987 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.223987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.7942 Printed all single excitations greater than 0.032008 Printed all double excitations greater than 0.197422 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7903 % Double Excitation Contribution : 96.2097 % ||T1||/||T2|| : 0.1985 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 | | 0.111800 | | 4 1 | 3 2 | 7 | | 0.155218 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.459357 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.250425 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.250418 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.437750 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.247561 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.247561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8290 Printed all single excitations greater than 0.038938 Printed all double excitations greater than 0.196173 ******************************************************************************* -------------------------- 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 0.3242549903 8.8234271225 2 0.5094966860 13.8641100767 3 0.6387145584 17.3803072493 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.417201163832673 @@ 4 2 -7.231959468101140 @@ 4 3 -7.102741595704818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7037 % Double Excitation Contribution (+/-): 0.0076 % / 2.2886 % ||T1||/||T2|| : 6.5229 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 | | 0.983350 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.056756 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.064145 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.054446 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.072685 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197690 Printed all double excitations greater than 0.030307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0203 % / 99.9797 % ||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 | -0.270665 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.360988 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.360988 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.439893 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.238067 | | 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.210418 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.238067 | | 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.210418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8540 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 : 17.3803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5543 % Double Excitation Contribution (+/-): 0.0104 % / 99.4353 % ||T1||/||T2|| : 0.0747 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 | | -0.017960 | | 4 1 | 2 2 | 6 | | 0.060829 | | 4 1 | 3 2 | 7 | | 0.038888 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.502036 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.240163 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.371031 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.502036 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.240163 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.371031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.014890 Printed all double excitations greater than 0.199445 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 : -7.7414561541115559 Iter. 1: Coupled cluster CC3 energy : -7.7416685118059849 Iter. 2: Coupled cluster CC3 energy : -7.7417093748812498 Iter. 3: Coupled cluster CC3 energy : -7.7417253699343656 Iter. 4: Coupled cluster CC3 energy : -7.7417274725164962 Iter. 5: Coupled cluster CC3 energy : -7.7417270813616499 Iter. 6: Coupled cluster CC3 energy : -7.7417267977841568 Iter. 7: Coupled cluster CC3 energy : -7.7417269456008100 Iter. 8: Coupled cluster CC3 energy : -7.7417270063722707 Iter. 9: Coupled cluster CC3 energy : -7.7417270066905770 CC3 energy converged to within 0.10D-07 is -7.741727006691 Final 2-norm of the CC vector function: 5.30181839D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.6786897599 Total RSTAR energy: -7.7414561541 Total CC3 energy: -7.7417270067 +--------------------------------------------+ ! 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= 0.243896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1146969279 3.1210621721 2 0.2257474838 6.1429015160 3 0.2435130926 6.6263283229 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.627030078814339 @@ 1 2 -7.515979522896576 @@ 1 3 -7.498213914090998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4176 % Double Excitation Contribution : 8.5824 % ||T1||/||T2|| : 3.2637 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 | | 0.835776 | | 1 1 | 2 2 | 24 | | -0.227069 | | 1 1 | 3 2 | 25 | | -0.367612 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.094008 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.130012 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.108192 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.117059 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.101412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.191225 Printed all double excitations greater than 0.058591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5810 % Double Excitation Contribution : 9.4190 % ||T1||/||T2|| : 3.1011 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 | | 0.874921 | | 1 1 | 3 2 | 25 | | -0.309457 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.088768 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.122017 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.095685 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.164437 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.106262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.190348 Printed all double excitations greater than 0.061381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5435 % Double Excitation Contribution : 8.4565 % ||T1||/||T2|| : 3.2902 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 | | 0.438830 | | 1 1 | 2 2 | 24 | | 0.212326 | | 1 1 | 3 2 | 25 | | 0.793790 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.058612 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.087794 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.075271 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.102483 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.090873 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.112020 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.097893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.191357 Printed all double excitations greater than 0.058160 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= 0.243513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114697 3.121063 2 0.225748 6.142902 3 0.243513 6.626329 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 -7.498213889183012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4176 % Double Excitation Contribution : 8.5824 % ||T1||/||T2|| : 3.2637 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 | | 0.835776 | | 1 1 | 2 2 | 24 | | -0.227069 | | 1 1 | 3 2 | 25 | | -0.367612 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.094008 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.130012 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.108192 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.117059 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.101412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.191225 Printed all double excitations greater than 0.058591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5810 % Double Excitation Contribution : 9.4190 % ||T1||/||T2|| : 3.1011 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 | | 0.874921 | | 1 1 | 3 2 | 25 | | -0.309457 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.088768 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.122017 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.095685 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.164437 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.106262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.190348 Printed all double excitations greater than 0.061381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5435 % Double Excitation Contribution : 8.4565 % ||T1||/||T2|| : 3.2902 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 | | 0.438830 | | 1 1 | 2 2 | 24 | | 0.212326 | | 1 1 | 3 2 | 25 | | 0.793790 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.058612 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.087794 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.075271 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.102483 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.090873 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.112020 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.097893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.191357 Printed all double excitations greater than 0.058160 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= 0.225748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114699 3.121111 2 0.225749 6.142937 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 -7.515978201187198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4176 % Double Excitation Contribution : 8.5824 % ||T1||/||T2|| : 3.2637 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 | | 0.835777 | | 1 1 | 2 2 | 24 | | -0.227064 | | 1 1 | 3 2 | 25 | | -0.367614 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.094008 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.130011 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.108193 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.117059 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.101412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.191225 Printed all double excitations greater than 0.058591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5810 % Double Excitation Contribution : 9.4190 % ||T1||/||T2|| : 3.1011 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 | | 0.874922 | | 1 1 | 3 2 | 25 | | -0.309456 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.088769 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.122017 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.095685 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.164437 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.106262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.190348 Printed all double excitations greater than 0.061381 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.114699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114712 3.121477 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.627014839626945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4243 % Double Excitation Contribution : 8.5757 % ||T1||/||T2|| : 3.2651 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 | | 0.835812 | | 1 1 | 2 2 | 24 | | -0.227064 | | 1 1 | 3 2 | 25 | | -0.367625 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.093954 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.129941 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.108139 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.117024 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.101393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.191232 Printed all double excitations greater than 0.058569 -------------------------- 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= 0.243023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1007615950 2.7418624764 2 0.2054148117 5.5896213646 3 0.2426221319 6.6020840498 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.640965411644618 @@ 1 2 -7.536312194952997 @@ 1 3 -7.499104874759555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8392 % Double Excitation Contribution (+/-): 0.0142 % / 1.1466 % ||T1||/||T2|| : 9.2276 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 | | 0.824658 | | 1 1 | 2 2 | 24 | | -0.338445 | | 1 1 | 3 2 | 25 | | -0.329369 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.033262 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036664 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.046376 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.023971 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.044594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1377 % Double Excitation Contribution (+/-): 0.0064 % / 1.8559 % ||T1||/||T2|| : 7.2593 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 | | 0.256032 | | 1 1 | 2 2 | 24 | | 0.794117 | | 1 1 | 3 2 | 25 | | -0.363682 | | 1 1 | 6 2 | 28 | | 0.337945 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.065592 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.039087 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.027580 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.037018 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.042345 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045501 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.030359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198129 Printed all double excitations greater than 0.027293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6345 % Double Excitation Contribution (+/-): 0.0102 % / 2.3553 % ||T1||/||T2|| : 6.4245 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 | | 0.463669 | | 1 1 | 3 2 | 25 | | 0.820234 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.045456 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.048877 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.034059 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.046586 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.034919 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.053114 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.046463 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.058558 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.197620 Printed all double excitations greater than 0.030760 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= 0.242622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100762 2.741862 2 0.205415 5.589621 3 0.242622 6.602084 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 -7.499104881818294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8392 % Double Excitation Contribution (+/-): 0.0142 % / 1.1466 % ||T1||/||T2|| : 9.2276 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 | | 0.824658 | | 1 1 | 2 2 | 24 | | -0.338445 | | 1 1 | 3 2 | 25 | | -0.329369 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.033262 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036664 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.046376 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.023971 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.044594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1377 % Double Excitation Contribution (+/-): 0.0064 % / 1.8559 % ||T1||/||T2|| : 7.2593 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 | | 0.256032 | | 1 1 | 2 2 | 24 | | 0.794117 | | 1 1 | 3 2 | 25 | | -0.363682 | | 1 1 | 6 2 | 28 | | 0.337945 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.065592 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.039087 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.027580 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.037018 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.042345 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045501 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.030359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198129 Printed all double excitations greater than 0.027293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6345 % Double Excitation Contribution (+/-): 0.0102 % / 2.3553 % ||T1||/||T2|| : 6.4245 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 | | 0.463669 | | 1 1 | 3 2 | 25 | | 0.820234 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.045456 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.048877 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.034059 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.046586 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.034919 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.053114 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.046463 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.058558 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.197620 Printed all double excitations greater than 0.030760 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= 0.205415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100760 2.741821 2 0.205415 5.589615 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.536312411411592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8392 % Double Excitation Contribution (+/-): 0.0142 % / 1.1466 % ||T1||/||T2|| : 9.2276 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 | | 0.824658 | | 1 1 | 2 2 | 24 | | -0.338444 | | 1 1 | 3 2 | 25 | | -0.329369 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.033262 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036664 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.046376 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.023971 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.044594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1377 % Double Excitation Contribution (+/-): 0.0064 % / 1.8559 % ||T1||/||T2|| : 7.2593 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 | | 0.256028 | | 1 1 | 2 2 | 24 | | 0.794119 | | 1 1 | 3 2 | 25 | | -0.363680 | | 1 1 | 6 2 | 28 | | 0.337946 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.065592 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.039086 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.027579 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.037018 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.042345 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045501 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.030359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198129 Printed all double excitations greater than 0.027293 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.100760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100756 2.741712 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 -7.640970950491560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8392 % Double Excitation Contribution (+/-): 0.0142 % / 1.1466 % ||T1||/||T2|| : 9.2276 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 | | 0.824658 | | 1 1 | 2 2 | 24 | | -0.338444 | | 1 1 | 3 2 | 25 | | -0.329369 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.033262 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036664 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.046376 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.023971 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.044594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021548 ******************************************************************************* -------------------------- 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= 0.328869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1603153425 4.3624023797 2 0.2507912905 6.8243781620 3 0.3284053813 8.9363650062 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.581411664184179 @@ 2 2 -7.490935716201434 @@ 2 3 -7.413321625427749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0323 % Double Excitation Contribution : 9.9677 % ||T1||/||T2|| : 3.0054 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 | | 0.744786 | | 2 1 | 2 2 | 13 | | -0.557507 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.097121 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104838 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091613 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.114768 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096386 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.078663 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.078270 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.074609 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077724 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.189771 Printed all double excitations greater than 0.063143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7679 % Double Excitation Contribution : 9.2321 % ||T1||/||T2|| : 3.1356 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 | | 0.584866 | | 2 1 | 2 2 | 13 | | 0.715688 | | 2 1 | 4 2 | 15 | | 0.221062 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.070274 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.085852 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.064622 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.100761 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.075465 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.089193 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091391 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087592 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.101313 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.190544 Printed all double excitations greater than 0.060769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9888 % Double Excitation Contribution : 10.0112 % ||T1||/||T2|| : 2.9981 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 | | 0.932417 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.108786 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.133247 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.105703 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.162023 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.189725 Printed all double excitations greater than 0.063281 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= 0.328405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160315 4.362404 2 0.250791 6.824379 3 0.328405 8.936366 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 -7.413321586394956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0323 % Double Excitation Contribution : 9.9677 % ||T1||/||T2|| : 3.0054 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 | | 0.744786 | | 2 1 | 2 2 | 13 | | -0.557507 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.097121 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104838 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091613 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.114768 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096386 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.078663 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.078270 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.074609 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077724 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.189771 Printed all double excitations greater than 0.063143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7679 % Double Excitation Contribution : 9.2321 % ||T1||/||T2|| : 3.1356 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 | | 0.584866 | | 2 1 | 2 2 | 13 | | 0.715688 | | 2 1 | 4 2 | 15 | | 0.221062 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.070274 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.085852 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.064622 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.100761 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.075465 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.089193 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091391 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087592 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.101313 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.190544 Printed all double excitations greater than 0.060769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9888 % Double Excitation Contribution : 10.0112 % ||T1||/||T2|| : 2.9981 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 | | 0.932417 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.108786 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.133247 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.105703 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.162023 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.189725 Printed all double excitations greater than 0.063281 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= 0.250791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160324 4.362629 2 0.250798 6.824561 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.490928990850152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0323 % Double Excitation Contribution : 9.9677 % ||T1||/||T2|| : 3.0054 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 | | 0.744793 | | 2 1 | 2 2 | 13 | | -0.557498 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.097122 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104839 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091614 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.114769 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096387 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.078662 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.078269 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.074608 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077723 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.189771 Printed all double excitations greater than 0.063143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7679 % Double Excitation Contribution : 9.2321 % ||T1||/||T2|| : 3.1356 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 | | 0.584856 | | 2 1 | 2 2 | 13 | | 0.715696 | | 2 1 | 4 2 | 15 | | 0.221064 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.070272 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.085851 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.064621 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.100760 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.075463 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.089194 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091392 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087593 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.101314 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.190544 Printed all double excitations greater than 0.060769 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160333 4.362891 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.581393707006531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0403 % Double Excitation Contribution : 9.9597 % ||T1||/||T2|| : 3.0067 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 | | 0.744832 | | 2 1 | 2 2 | 13 | | -0.557520 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.097052 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104778 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091566 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.114729 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096373 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.078609 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.078226 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.074569 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077700 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.189779 Printed all double excitations greater than 0.063118 ******************************************************************************* -------------------------- 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= 0.315375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1375524540 3.7429926744 2 0.2416576493 6.5758391413 3 0.3150274838 8.5723338980 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.604174552704925 @@ 2 2 -7.500069357431786 @@ 2 3 -7.426699522903124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4172 % Double Excitation Contribution (+/-): 0.0100 % / 1.5728 % ||T1||/||T2|| : 7.8855 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 | | 0.668763 | | 2 1 | 2 2 | 13 | | -0.643622 | | 2 1 | 3 2 | 14 | | -0.245905 | | 2 1 | 4 2 | 15 | | -0.229174 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035048 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040691 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033738 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.046031 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.037775 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028495 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033476 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027904 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036198 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6800 % Double Excitation Contribution (+/-): 0.0080 % / 2.3119 % ||T1||/||T2|| : 6.4888 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 | | 0.715967 | | 2 1 | 2 2 | 13 | | 0.604848 | | 2 1 | 4 2 | 15 | | 0.253740 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.046288 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052305 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.044307 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.062471 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050094 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.032384 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037463 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039093 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197666 Printed all double excitations greater than 0.030463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7648 % Double Excitation Contribution (+/-): 0.0086 % / 2.2266 % ||T1||/||T2|| : 6.6136 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 | | -0.306558 | | 2 1 | 3 2 | 14 | | 0.927602 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.057746 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.058900 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049148 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.063057 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197752 Printed all double excitations greater than 0.029901 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= 0.315027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137552 3.742993 2 0.241658 6.575839 3 0.315027 8.572334 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 -7.426699528441806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4172 % Double Excitation Contribution (+/-): 0.0100 % / 1.5728 % ||T1||/||T2|| : 7.8855 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 | | 0.668763 | | 2 1 | 2 2 | 13 | | -0.643622 | | 2 1 | 3 2 | 14 | | -0.245905 | | 2 1 | 4 2 | 15 | | -0.229173 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035048 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040691 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033738 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.046031 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.037775 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028495 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033476 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027904 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036198 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6800 % Double Excitation Contribution (+/-): 0.0080 % / 2.3119 % ||T1||/||T2|| : 6.4888 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 | | 0.715967 | | 2 1 | 2 2 | 13 | | 0.604848 | | 2 1 | 4 2 | 15 | | 0.253740 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.046288 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052305 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.044307 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.062471 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050094 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.032384 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037463 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039093 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197666 Printed all double excitations greater than 0.030463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7648 % Double Excitation Contribution (+/-): 0.0086 % / 2.2266 % ||T1||/||T2|| : 6.6136 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 | | -0.306558 | | 2 1 | 3 2 | 14 | | 0.927602 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.057746 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.058900 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049148 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.063057 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197752 Printed all double excitations greater than 0.029901 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= 0.241658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137552 3.742976 2 0.241657 6.575817 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.500070154357708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4172 % Double Excitation Contribution (+/-): 0.0100 % / 1.5728 % ||T1||/||T2|| : 7.8854 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 | | 0.668766 | | 2 1 | 2 2 | 13 | | -0.643620 | | 2 1 | 3 2 | 14 | | -0.245904 | | 2 1 | 4 2 | 15 | | -0.229172 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035048 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040691 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033739 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.046031 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.037775 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028495 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033476 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027904 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036198 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6800 % Double Excitation Contribution (+/-): 0.0080 % / 2.3119 % ||T1||/||T2|| : 6.4888 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 | | 0.715964 | | 2 1 | 2 2 | 13 | | 0.604851 | | 2 1 | 4 2 | 15 | | 0.253741 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.046287 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052304 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.044307 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.062471 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050093 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.032384 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037463 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039093 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197666 Printed all double excitations greater than 0.030463 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137551 3.742956 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.604175907351636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4172 % Double Excitation Contribution (+/-): 0.0100 % / 1.5728 % ||T1||/||T2|| : 7.8854 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 | | 0.668766 | | 2 1 | 2 2 | 13 | | -0.643620 | | 2 1 | 3 2 | 14 | | -0.245904 | | 2 1 | 4 2 | 15 | | -0.229172 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035048 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040691 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033739 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.046031 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.037775 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028495 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033476 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027904 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036198 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025162 ******************************************************************************* -------------------------- 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= 0.328869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1603153425 4.3624023797 2 0.2507912905 6.8243781620 3 0.3284053813 8.9363650062 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.581411664184179 @@ 3 2 -7.490935716201438 @@ 3 3 -7.413321625427749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0323 % Double Excitation Contribution : 9.9677 % ||T1||/||T2|| : 3.0054 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 | | 0.744786 | | 3 1 | 2 2 | 13 | | -0.557507 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.097121 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104838 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091613 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.114768 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096386 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.078663 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.078270 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.074609 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077724 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.189771 Printed all double excitations greater than 0.063143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7679 % Double Excitation Contribution : 9.2321 % ||T1||/||T2|| : 3.1356 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 | | 0.584866 | | 3 1 | 2 2 | 13 | | 0.715688 | | 3 1 | 4 2 | 15 | | 0.221062 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.070274 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.085852 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.064622 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.100761 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.075465 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.089193 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091391 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087592 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.101313 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.190544 Printed all double excitations greater than 0.060769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9888 % Double Excitation Contribution : 10.0112 % ||T1||/||T2|| : 2.9981 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 | | 0.932417 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.108786 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.133247 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.105703 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.162023 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.189725 Printed all double excitations greater than 0.063281 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= 0.328405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160315 4.362404 2 0.250791 6.824379 3 0.328405 8.936366 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 -7.413321586394956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0323 % Double Excitation Contribution : 9.9677 % ||T1||/||T2|| : 3.0054 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 | | 0.744786 | | 3 1 | 2 2 | 13 | | -0.557507 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.097121 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104838 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091613 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.114768 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096386 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.078663 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.078270 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.074609 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077724 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.189771 Printed all double excitations greater than 0.063143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7679 % Double Excitation Contribution : 9.2321 % ||T1||/||T2|| : 3.1356 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 | | 0.584866 | | 3 1 | 2 2 | 13 | | 0.715688 | | 3 1 | 4 2 | 15 | | 0.221062 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.070274 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.085852 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.064622 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.100761 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.075465 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.089193 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091391 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087592 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.101313 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.190544 Printed all double excitations greater than 0.060769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9888 % Double Excitation Contribution : 10.0112 % ||T1||/||T2|| : 2.9981 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 | | 0.932417 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.108786 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.133247 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.105703 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.162023 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.189725 Printed all double excitations greater than 0.063281 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= 0.250791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160324 4.362629 2 0.250798 6.824561 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.490928990850158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0323 % Double Excitation Contribution : 9.9677 % ||T1||/||T2|| : 3.0054 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 | | 0.744793 | | 3 1 | 2 2 | 13 | | -0.557498 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.097122 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104839 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091614 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.114769 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096387 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.078662 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.078269 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.074608 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077723 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.189771 Printed all double excitations greater than 0.063143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7679 % Double Excitation Contribution : 9.2321 % ||T1||/||T2|| : 3.1356 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 | | 0.584856 | | 3 1 | 2 2 | 13 | | 0.715696 | | 3 1 | 4 2 | 15 | | 0.221064 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.070272 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.085851 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.064621 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.100760 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.075463 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.089194 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091392 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087593 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.101314 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.190544 Printed all double excitations greater than 0.060769 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160333 4.362891 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.581393707006532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0403 % Double Excitation Contribution : 9.9597 % ||T1||/||T2|| : 3.0067 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 | | 0.744832 | | 3 1 | 2 2 | 13 | | -0.557520 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.097052 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104778 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091566 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.114729 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096373 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.078609 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.078226 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.074569 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077700 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.189779 Printed all double excitations greater than 0.063118 ******************************************************************************* -------------------------- 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= 0.315375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1375524540 3.7429926744 2 0.2416576493 6.5758391413 3 0.3150274838 8.5723338980 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.604174552704927 @@ 3 2 -7.500069357431790 @@ 3 3 -7.426699522903125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4172 % Double Excitation Contribution (+/-): 0.0100 % / 1.5728 % ||T1||/||T2|| : 7.8855 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 | | 0.668763 | | 3 1 | 2 2 | 13 | | -0.643622 | | 3 1 | 3 2 | 14 | | -0.245905 | | 3 1 | 4 2 | 15 | | -0.229174 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035048 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040691 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033738 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.046031 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.037775 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028495 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033476 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027904 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036198 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6800 % Double Excitation Contribution (+/-): 0.0080 % / 2.3119 % ||T1||/||T2|| : 6.4888 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 | | 0.715967 | | 3 1 | 2 2 | 13 | | 0.604848 | | 3 1 | 4 2 | 15 | | 0.253740 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.046288 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052305 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.044307 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.062471 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050094 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.032384 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037463 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039093 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197666 Printed all double excitations greater than 0.030463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7648 % Double Excitation Contribution (+/-): 0.0086 % / 2.2266 % ||T1||/||T2|| : 6.6136 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 | | -0.306558 | | 3 1 | 3 2 | 14 | | 0.927602 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.057746 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.058900 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049148 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.063057 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197752 Printed all double excitations greater than 0.029901 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= 0.315027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137552 3.742993 2 0.241658 6.575839 3 0.315027 8.572334 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 -7.426699528441806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4172 % Double Excitation Contribution (+/-): 0.0100 % / 1.5728 % ||T1||/||T2|| : 7.8855 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 | | 0.668763 | | 3 1 | 2 2 | 13 | | -0.643622 | | 3 1 | 3 2 | 14 | | -0.245905 | | 3 1 | 4 2 | 15 | | -0.229173 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035048 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040691 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033738 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.046031 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.037775 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028495 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033476 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027904 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036198 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6800 % Double Excitation Contribution (+/-): 0.0080 % / 2.3119 % ||T1||/||T2|| : 6.4888 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 | | 0.715967 | | 3 1 | 2 2 | 13 | | 0.604848 | | 3 1 | 4 2 | 15 | | 0.253740 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.046288 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052305 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.044307 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.062471 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050094 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.032384 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037463 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039093 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197666 Printed all double excitations greater than 0.030463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7648 % Double Excitation Contribution (+/-): 0.0086 % / 2.2266 % ||T1||/||T2|| : 6.6136 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 | | -0.306558 | | 3 1 | 3 2 | 14 | | 0.927602 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.057746 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.058900 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049148 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.063057 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197752 Printed all double excitations greater than 0.029901 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= 0.241658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137552 3.742976 2 0.241657 6.575817 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.500070154357711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4172 % Double Excitation Contribution (+/-): 0.0100 % / 1.5728 % ||T1||/||T2|| : 7.8854 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 | | 0.668766 | | 3 1 | 2 2 | 13 | | -0.643620 | | 3 1 | 3 2 | 14 | | -0.245904 | | 3 1 | 4 2 | 15 | | -0.229172 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035048 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040691 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033739 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.046031 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.037775 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028495 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033476 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027904 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036198 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6800 % Double Excitation Contribution (+/-): 0.0080 % / 2.3119 % ||T1||/||T2|| : 6.4888 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 | | 0.715964 | | 3 1 | 2 2 | 13 | | 0.604851 | | 3 1 | 4 2 | 15 | | 0.253741 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.046287 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052304 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.044307 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.062471 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050093 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.032384 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037463 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039093 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197666 Printed all double excitations greater than 0.030463 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137551 3.742956 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.604175907351637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4172 % Double Excitation Contribution (+/-): 0.0100 % / 1.5728 % ||T1||/||T2|| : 7.8854 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 | | 0.668766 | | 3 1 | 2 2 | 13 | | -0.643620 | | 3 1 | 3 2 | 14 | | -0.245904 | | 3 1 | 4 2 | 15 | | -0.229172 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035048 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040691 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033739 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.046031 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.037775 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028495 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033476 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027904 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036198 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025162 ******************************************************************************* -------------------------- 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= 0.655123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3233789362 8.7995884783 2 0.5091971121 13.8559582562 3 0.6444927815 17.5375406982 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.418348070493810 @@ 4 2 -7.232529894580753 @@ 4 3 -7.097234225180070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6675 % Double Excitation Contribution : 10.3325 % ||T1||/||T2|| : 2.9459 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 | | 0.942328 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.112680 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.126847 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.108603 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.142575 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.117369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.189386 Printed all double excitations greater than 0.064288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3640 % Double Excitation Contribution : 97.6360 % ||T1||/||T2|| : 0.1556 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 | | -0.078258 | | 4 1 | 2 2 | 6 | | -0.061814 | | 4 1 | 3 2 | 7 | | -0.116684 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.273765 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.359271 | | 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | 0.198173 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.359271 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.422648 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.221099 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.221099 | | 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | 0.198173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8436 Printed all single excitations greater than 0.030751 Printed all double excitations greater than 0.197622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1282 % Double Excitation Contribution : 96.8718 % ||T1||/||T2|| : 0.1797 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 | | 0.100697 | | 4 1 | 3 2 | 7 | | 0.141304 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.461112 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.248662 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.248651 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.447470 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.250559 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.250559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8320 Printed all single excitations greater than 0.035373 Printed all double excitations greater than 0.196847 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= 0.644493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323380 8.799620 2 0.509222 13.856648 3 0.644518 17.538233 Converged root to diff. -0.000025 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.097208799321175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6676 % Double Excitation Contribution : 10.3324 % ||T1||/||T2|| : 2.9459 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 | | 0.942329 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.112681 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.126848 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.108603 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.142576 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.117369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.189386 Printed all double excitations greater than 0.064288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3640 % Double Excitation Contribution : 97.6360 % ||T1||/||T2|| : 0.1556 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 | | -0.078251 | | 4 1 | 2 2 | 6 | | -0.061817 | | 4 1 | 3 2 | 7 | | -0.116688 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.273757 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.359267 | | 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | 0.198169 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.359267 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.422657 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.221103 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.221103 | | 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | 0.198169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8436 Printed all single excitations greater than 0.030751 Printed all double excitations greater than 0.197622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1286 % Double Excitation Contribution : 96.8714 % ||T1||/||T2|| : 0.1797 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 | | 0.100695 | | 4 1 | 3 2 | 7 | | 0.141322 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.461116 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.248665 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.248654 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.447468 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.250554 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.250555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8320 Printed all single excitations greater than 0.035376 Printed all double excitations greater than 0.196847 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= 0.509222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323395 8.800013 2 0.509533 13.865110 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= 0.509533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323395 8.800012 2 0.509533 13.865091 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 -7.232194256884497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6756 % Double Excitation Contribution : 10.3244 % ||T1||/||T2|| : 2.9472 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 | | 0.942373 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.112624 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.126796 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.108570 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.142543 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.117361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.189394 Printed all double excitations greater than 0.064263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3692 % Double Excitation Contribution : 97.6308 % ||T1||/||T2|| : 0.1558 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 | | -0.078192 | | 4 1 | 2 2 | 6 | | -0.061929 | | 4 1 | 3 2 | 7 | | -0.116886 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.273646 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.359163 | | 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | 0.198149 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.359163 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.422584 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.221191 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.221191 | | 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | 0.198149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8435 Printed all single excitations greater than 0.030784 Printed all double excitations greater than 0.197617 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.323395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323413 8.800525 Converged root to diff. -0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.418313665067970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6862 % Double Excitation Contribution : 10.3138 % ||T1||/||T2|| : 2.9488 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 | | 0.942428 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.112526 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.126710 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.108510 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.142479 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.117333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.189406 Printed all double excitations greater than 0.064230 ******************************************************************************* -------------------------- 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= 0.638715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3238714317 8.8129899618 2 0.4984594874 13.5637726255 3 0.6276534520 17.0793192325 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.417855575021855 @@ 4 2 -7.243267519262362 @@ 4 3 -7.114073554713174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6214 % Double Excitation Contribution (+/-): 0.0081 % / 2.3704 % ||T1||/||T2|| : 6.4064 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 | | 0.982942 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.058399 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.065610 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.055502 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.073941 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.061489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197607 Printed all double excitations greater than 0.030845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0195 % / 99.9805 % ||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 | -0.272242 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.362986 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.200967 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.362986 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.442249 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.235337 | | 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.211630 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.235337 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.200967 | | 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.211630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9024 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 : 17.0793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4674 % Double Excitation Contribution (+/-): 0.0103 % / 99.5223 % ||T1||/||T2|| : 0.0685 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 | | -0.017508 | | 4 1 | 2 2 | 6 | | 0.055805 | | 4 1 | 3 2 | 7 | | 0.035309 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.504426 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.236600 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.372136 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.504426 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.236600 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.372136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.013674 Printed all double excitations greater than 0.199532 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= 0.627653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323871 8.812984 2 0.498486 13.564503 3 0.627681 17.080062 Converged root to diff. -0.000027 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.114046258418723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6214 % Double Excitation Contribution (+/-): 0.0081 % / 2.3704 % ||T1||/||T2|| : 6.4064 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 | | 0.982942 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.058399 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.065610 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.055502 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.073941 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.061489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197607 Printed all double excitations greater than 0.030845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0195 % / 99.9805 % ||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 | -0.272242 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.362986 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.200967 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.362986 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.442249 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.235337 | | 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.211630 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.235337 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.200967 | | 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.211630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9024 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 : 17.0801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4674 % Double Excitation Contribution (+/-): 0.0103 % / 99.5223 % ||T1||/||T2|| : 0.0685 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 | | -0.017507 | | 4 1 | 2 2 | 6 | | 0.055805 | | 4 1 | 3 2 | 7 | | 0.035309 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.504426 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.236600 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.372136 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.504426 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.236600 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.372136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.013674 Printed all double excitations greater than 0.199532 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= 0.498486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323879 8.813192 2 0.498789 13.572736 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= 0.498789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323879 8.813192 2 0.498788 13.572717 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 -7.242938811604368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6230 % Double Excitation Contribution (+/-): 0.0081 % / 2.3689 % ||T1||/||T2|| : 6.4086 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 | | 0.982950 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.058362 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.065573 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.055480 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.073919 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.061489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197609 Printed all double excitations greater than 0.030835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0196 % / 99.9804 % ||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 | -0.272186 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.362924 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.200961 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.362924 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.442165 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.235397 | | 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.211606 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.235397 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.200961 | | 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.211606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9023 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= 0.323879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323876 8.813118 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.417850855253895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6230 % Double Excitation Contribution (+/-): 0.0081 % / 2.3689 % ||T1||/||T2|| : 6.4086 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 | | 0.982950 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.058362 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.065573 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.055480 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.073919 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.061489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197609 Printed all double excitations greater than 0.030835 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.6786897599 Total MP2 energy: -7.7293298910 Total CC2 energy: -7.7294787544 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1221194 | 3.32304 | 26802.111 | 96.79 | | ^1A1 | 2 | 0.2336243 | 6.35724 | 51274.616 | 95.80 | | ^1A1 | 3 | 0.2481578 | 6.75272 | 54464.348 | 95.70 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1015569 | 2.76350 | 22289.162 | 99.52 | | ^3A1 | 2 | 0.2088631 | 5.68345 | 45840.150 | 99.23 | | ^3A1 | 3 | 0.2479828 | 6.74796 | 54425.938 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1688179 | 4.59377 | 37051.249 | 95.65 | | ^1B1 | 2 | 0.2564508 | 6.97838 | 56284.450 | 95.50 | | ^1B1 | 3 | 0.3381921 | 9.20268 | 74224.584 | 95.88 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1407533 | 3.83009 | 30891.770 | 99.50 | | ^3B1 | 2 | 0.2462029 | 6.69952 | 54035.296 | 98.89 | | ^3B1 | 3 | 0.3218424 | 8.75778 | 70636.244 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1688179 | 4.59377 | 37051.249 | 95.65 | | ^1B2 | 2 | 0.2564508 | 6.97838 | 56284.450 | 95.50 | | ^1B2 | 3 | 0.3381921 | 9.20268 | 74224.584 | 95.88 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1407533 | 3.83009 | 30891.770 | 99.50 | | ^3B2 | 2 | 0.2462029 | 6.69952 | 54035.296 | 98.89 | | ^3B2 | 3 | 0.3218424 | 8.75778 | 70636.244 | 99.19 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3318901 | 9.03119 | 72841.467 | 95.34 | | ^1A2 | 2 | 0.6858469 | 18.66284 | 150525.997 | 0.07 | | ^1A2 | 3 | 0.7558699 | 20.56827 | 165894.276 | 80.79 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3323885 | 9.04475 | 72950.837 | 99.18 | | ^3A2 | 2 | 0.6856203 | 18.65668 | 150476.263 | 0.00 | | ^3A2 | 3 | 0.7560675 | 20.57364 | 165937.633 | 98.66 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6073593508 2 ^1A1 -7.4958544135 3 ^1A1 -7.4813209235 1 ^3A1 -7.6279218586 2 ^3A1 -7.5206156595 3 ^3A1 -7.4814959335 1 ^1B1 -7.5606608397 2 ^1B1 -7.4730279290 3 ^1B1 -7.3912866603 1 ^3B1 -7.5887254922 2 ^3B1 -7.4832758288 3 ^3B1 -7.4076363441 1 ^1B2 -7.5606608397 2 ^1B2 -7.4730279290 3 ^1B2 -7.3912866603 1 ^3B2 -7.5887254922 2 ^3B2 -7.4832758288 3 ^3B2 -7.4076363441 1 ^1A2 -7.3975886073 2 ^1A2 -7.0436318392 3 ^1A2 -6.9736088112 1 ^3A2 -7.3970902809 2 ^3A2 -7.0438584481 3 ^3A2 -6.9734112622 Total SCF energy: -7.6786897599 Total RSTAR energy: -7.7294787544 Total CCSD energy: -7.7414561541 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1153107 | 3.13776 | 25307.778 | 91.75 | | ^1A1 | 2 | 0.2262808 | 6.15741 | 49662.897 | 90.84 | | ^1A1 | 3 | 0.2438957 | 6.63674 | 53528.910 | 91.80 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1008137 | 2.74328 | 22126.056 | 98.88 | | ^3A1 | 2 | 0.2056926 | 5.59718 | 45144.300 | 98.20 | | ^3A1 | 3 | 0.2430232 | 6.61300 | 53337.424 | 97.72 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1608808 | 4.37779 | 35309.247 | 90.35 | | ^1B1 | 2 | 0.2512467 | 6.83677 | 55142.278 | 91.05 | | ^1B1 | 3 | 0.3288689 | 8.94898 | 72178.382 | 90.28 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1377884 | 3.74941 | 30241.065 | 98.47 | | ^3B1 | 2 | 0.2420375 | 6.58617 | 53121.085 | 97.75 | | ^3B1 | 3 | 0.3153750 | 8.58179 | 69216.806 | 97.84 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1608808 | 4.37779 | 35309.247 | 90.35 | | ^1B2 | 2 | 0.2512467 | 6.83677 | 55142.278 | 91.05 | | ^1B2 | 3 | 0.3288689 | 8.94898 | 72178.382 | 90.28 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1377884 | 3.74941 | 30241.065 | 98.47 | | ^3B2 | 2 | 0.2420375 | 6.58617 | 53121.085 | 97.75 | | ^3B2 | 3 | 0.3153750 | 8.58179 | 69216.806 | 97.84 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3239083 | 8.81399 | 71089.645 | 90.01 | | ^1A2 | 2 | 0.5199647 | 14.14896 | 114119.064 | 2.56 | | ^1A2 | 3 | 0.6551228 | 17.82680 | 143782.825 | 3.79 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3242550 | 8.82343 | 71165.744 | 97.70 | | ^3A2 | 2 | 0.5094967 | 13.86411 | 111821.596 | 0.00 | | ^3A2 | 3 | 0.6387146 | 17.38031 | 140181.641 | 0.55 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6261454317 2 ^1A1 -7.5151753430 3 ^1A1 -7.4975604927 1 ^3A1 -7.6406424244 2 ^3A1 -7.5357635868 3 ^3A1 -7.4984329671 1 ^1B1 -7.5805753850 2 ^1B1 -7.4902094463 3 ^1B1 -7.4125872430 1 ^3B1 -7.6036677219 2 ^3B1 -7.4994186798 3 ^3B1 -7.4260811800 1 ^1B2 -7.5805753850 2 ^1B2 -7.4902094463 3 ^1B2 -7.4125872430 1 ^3B2 -7.6036677219 2 ^3B2 -7.4994186798 3 ^3B2 -7.4260811800 1 ^1A2 -7.4175478954 2 ^1A2 -7.2214914353 3 ^1A2 -7.0863333939 1 ^3A2 -7.4172011638 2 ^3A2 -7.2319594681 3 ^3A2 -7.1027415957 Total SCF energy: -7.6786897599 Total RSTAR energy: -7.7414561541 Total CC3 energy: -7.7417270067 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1147122 | 3.12148 | 25176.410 | 91.42 | | ^1A1 | 2 | 0.2257488 | 6.14294 | 49546.135 | 90.58 | | ^1A1 | 3 | 0.2435131 | 6.62633 | 53444.951 | 91.54 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1007561 | 2.74171 | 22113.398 | 98.84 | | ^3A1 | 2 | 0.2054146 | 5.58962 | 45083.292 | 98.14 | | ^3A1 | 3 | 0.2426221 | 6.60208 | 53249.401 | 97.63 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1603333 | 4.36289 | 35189.092 | 90.04 | | ^1B1 | 2 | 0.2507980 | 6.82456 | 55043.802 | 90.77 | | ^1B1 | 3 | 0.3284054 | 8.93637 | 72076.658 | 89.99 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1375511 | 3.74296 | 30188.977 | 98.42 | | ^3B1 | 2 | 0.2416569 | 6.57582 | 53037.548 | 97.68 | | ^3B1 | 3 | 0.3150275 | 8.57233 | 69140.539 | 97.76 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1603333 | 4.36289 | 35189.092 | 90.04 | | ^1B2 | 2 | 0.2507980 | 6.82456 | 55043.802 | 90.77 | | ^1B2 | 3 | 0.3284054 | 8.93637 | 72076.658 | 89.99 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1375511 | 3.74296 | 30188.977 | 98.42 | | ^3B2 | 2 | 0.2416569 | 6.57582 | 53037.548 | 97.68 | | ^3B2 | 3 | 0.3150275 | 8.57233 | 69140.539 | 97.76 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3234133 | 8.80052 | 70981.023 | 89.69 | | ^1A2 | 2 | 0.5095327 | 13.86509 | 111829.511 | 2.37 | | ^1A2 | 3 | 0.6445182 | 17.53823 | 141455.395 | 3.13 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3238762 | 8.81312 | 71082.598 | 97.62 | | ^3A2 | 2 | 0.4987882 | 13.57272 | 109471.354 | 0.00 | | ^3A2 | 3 | 0.6276807 | 17.08006 | 137760.000 | 0.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6270148396 2 ^1A1 -7.5159782012 3 ^1A1 -7.4982138892 1 ^3A1 -7.6409709505 2 ^3A1 -7.5363124114 3 ^3A1 -7.4991048818 1 ^1B1 -7.5813937070 2 ^1B1 -7.4909289909 3 ^1B1 -7.4133215864 1 ^3B1 -7.6041759074 2 ^3B1 -7.5000701544 3 ^3B1 -7.4266995284 1 ^1B2 -7.5813937070 2 ^1B2 -7.4909289909 3 ^1B2 -7.4133215864 1 ^3B2 -7.6041759074 2 ^3B2 -7.5000701544 3 ^3B2 -7.4266995284 1 ^1A2 -7.4183136651 2 ^1A2 -7.2321942569 3 ^1A2 -7.0972087993 1 ^3A2 -7.4178508553 2 ^3A2 -7.2429388116 3 ^3A2 -7.1140462584 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 651.027 112.083 Date and time (Linux) : Wed Oct 9 17:24:02 2019 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 minutes 52 seconds Total wall time used in DALTON: 1 minute 52 seconds Date and time (Linux) : Wed Oct 9 17:24:02 2019 Host name : nazare066.cluster