************************************************************************ *************** 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 17:24:48 2019 Host name : nazare062.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 1.100 ******************************************************************* *********** 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 -0.13816438 Isotope 1 1 : 0.00000000 0.00000000 0.96183562 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 -0.1381643804 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9618356196 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 : 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.298594 0.000000 1.000000 0.000000 IC 0.298594 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1692529.56 MHz ( 56.456709 cm-1) @ Nuclear repulsion energy : 2.727272727273 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 0.54734248 1.39120572 4.64056279 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 -2.617379 -0.465086 -0.149672 -0.071864 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 17:24:48 2019 Host name : nazare062.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.10 seconds WALL time used in FORMSUP is 0.01 seconds @ 1 -7.29750671229 1.71D+00 -7.30D+00 2 0 0 0 Virial theorem: -V/T = 1.782339 @ MULPOP Li 0.33; H -0.33; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.39761604368 3.09D-01 -1.00D-01 2 0 0 0 Virial theorem: -V/T = 1.844504 @ MULPOP Li -0.40; H 0.40; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.40766659485 7.70D-02 -1.01D-02 2 0 0 0 Virial theorem: -V/T = 1.850677 @ MULPOP Li -0.47; H 0.47; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.41009837015 3.79D-02 -2.43D-03 2 0 0 0 Virial theorem: -V/T = 1.851895 @ MULPOP Li -0.42; H 0.42; ----------------------------------------------------------------------------- @ 5 -7.41122720585 9.70D-03 -1.13D-03 2 0 0 0 Virial theorem: -V/T = 1.852188 @ MULPOP Li -0.37; H 0.37; ----------------------------------------------------------------------------- @ 6 -7.41132918346 2.45D-03 -1.02D-04 2 0 0 0 Virial theorem: -V/T = 1.852210 @ MULPOP Li -0.37; H 0.37; ----------------------------------------------------------------------------- @ 7 -7.41133597525 2.45D-04 -6.79D-06 2 0 0 0 Virial theorem: -V/T = 1.852221 @ MULPOP Li -0.37; H 0.37; ----------------------------------------------------------------------------- @ 8 -7.41133600688 2.65D-05 -3.16D-08 2 0 0 0 Virial theorem: -V/T = 1.852220 @ MULPOP Li -0.37; H 0.37; ----------------------------------------------------------------------------- @ 9 -7.41133600714 4.28D-06 -2.59D-10 2 0 0 0 Virial theorem: -V/T = 1.852220 @ MULPOP Li -0.37; H 0.37; ----------------------------------------------------------------------------- @ 10 -7.41133600714 1.17D-06 -6.96D-12 2 0 0 0 Virial theorem: -V/T = 1.852220 @ MULPOP Li -0.37; H 0.37; ----------------------------------------------------------------------------- @ 11 -7.41133600715 2.98D-07 -2.91D-13 2 0 0 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -7.411336007145 2.98D-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 -2.68724596 -0.28176914 0.00025664 0.06153865 0.09829868 0.21160654 0.23289516 0.23366183 0.36000039 0.56562887 0.64637009 0.72191914 0.74282862 0.78141313 1.05934283 1.24239667 1.85435459 2.13919518 2.29432241 3.59234037 4.49594276 4.74500964 2 B1 0.03530014 0.11895620 0.23194948 0.35519023 0.69602395 0.75553071 0.76200194 0.90193209 1.80804936 3.55751342 4.55387944 3 B2 0.03530014 0.11895620 0.23194948 0.35519023 0.69602395 0.75553071 0.76200194 0.90193209 1.80804936 3.55751342 4.55387944 4 A2 0.23366183 0.72191914 0.78141313 3.59234037 E(LUMO) : 0.00025664 au (symmetry 1) - E(HOMO) : -0.28176914 au (symmetry 1) ------------------------------------------ gap : 0.28202578 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.213 0.027 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.411336007145 @ Nuclear repulsion: 2.727272727273 @ Electronic energy: -10.138608734418 @ Final gradient norm: 0.000000298439 Date and time (Linux) : Wed Oct 9 17:24:48 2019 Host name : nazare062.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 1.0781 0.1051 -0.1074 0.1025 -0.4100 -0.0356 0.1084 2 Li :s 0.5217 2.2439 -0.4719 0.6840 -2.9853 -0.2564 0.4238 3 Li :s -0.1912 -0.5026 0.7840 4.6260 0.8219 -2.5343 15.9745 4 Li :s -0.2673 -1.0433 1.3865 -1.1041 4.3137 -0.2637 -0.7440 5 Li :pz 0.0555 1.7504 -0.3122 0.8428 2.6774 -0.3261 -0.8666 6 Li :pz -0.0295 -0.7544 0.1137 1.4958 -1.0130 0.3545 5.2577 7 Li :pz -0.0212 -0.6804 -0.3759 -1.8617 -1.2849 -0.1999 -0.8486 8 Li :dxx -0.0165 -0.0369 -0.0010 0.1836 -0.2458 -0.3123 0.6297 9 Li :dyy -0.0165 -0.0369 -0.0010 0.1836 -0.2458 -0.3123 0.6297 10 Li :dzz -0.0155 -0.0070 -0.0052 0.1665 -0.1667 -0.0293 0.5262 11 Li :dxx -0.0120 -0.0441 -0.1376 -0.2419 -0.4552 0.5221 -0.8532 12 Li :dyy -0.0120 -0.0441 -0.1376 -0.2419 -0.4552 0.5221 -0.8532 13 Li :dzz -0.0129 -0.0439 -0.0516 0.1426 -0.6657 -0.6460 0.4921 14 Li :fxxz -0.0006 -0.0131 0.0083 0.1025 -0.0857 -0.2025 0.3700 15 Li :fyyz -0.0006 -0.0131 0.0083 0.1025 -0.0857 -0.2025 0.3700 16 Li :fzzz -0.0020 -0.0098 0.0079 0.1253 -0.0953 -0.1633 0.4161 17 H :s 0.3345 0.9267 -0.2372 0.0838 0.0760 -0.3999 -0.9743 18 H :s -0.1871 -0.2681 -0.0322 0.8728 -1.3750 -0.6726 3.1374 19 H :s -0.1169 -0.3562 -0.4977 -5.9060 1.4336 4.6375 -19.1005 20 H :pz -0.0275 -0.0085 0.0129 0.0009 0.0280 0.0100 0.0271 21 H :pz 0.0139 -0.0089 0.0415 -0.1721 0.3278 0.0657 -0.4765 22 H :dxx -0.0046 0.0051 0.0022 -0.0134 0.0154 -0.0135 -0.0426 23 H :dyy -0.0046 0.0051 0.0022 -0.0134 0.0154 -0.0135 -0.0426 24 H :dzz 0.0033 0.0082 -0.0063 -0.0068 -0.0152 -0.0156 -0.0338 Orbital 8 9 10 11 12 1 Li :s -0.0000 -0.9454 0.3379 -0.1146 -0.0000 2 Li :s -0.0000 -4.2532 2.4059 -0.6185 -0.0000 3 Li :s 0.0000 4.4917 27.6408 3.8242 0.0000 4 Li :s 0.0000 4.8166 -1.5587 0.1199 0.0000 5 Li :pz 0.0000 4.6067 3.4635 3.9877 0.0000 6 Li :pz -0.0000 -2.5230 3.4891 -0.7499 -0.0000 7 Li :pz -0.0000 -1.8164 -2.0934 -1.8844 -0.0000 8 Li :dxx 0.1225 -0.6194 1.4650 -0.6120 0.6415 9 Li :dyy -0.1225 -0.6194 1.4650 -0.6120 -0.6415 10 Li :dzz -0.0000 -0.3461 1.0488 0.4872 -0.0000 11 Li :dxx -0.5822 -1.1484 -1.4965 0.0786 -0.4129 12 Li :dyy 0.5822 -1.1484 -1.4965 0.0786 0.4129 13 Li :dzz -0.0000 -1.4689 0.4389 -0.5186 -0.0000 14 Li :fxxz 0.0267 -0.2465 0.8679 -0.2157 -0.2403 15 Li :fyyz -0.0267 -0.2465 0.8679 -0.2157 0.2403 16 Li :fzzz -0.0000 -0.2713 0.9429 -0.2334 -0.0000 17 H :s -0.0000 0.2826 -0.5556 0.1044 -0.0000 18 H :s -0.0000 -3.4892 6.2458 -0.2969 -0.0000 19 H :s 0.0000 3.8818 -37.0638 -2.0772 0.0000 20 H :pz 0.0000 0.0814 0.0268 0.0273 0.0000 21 H :pz 0.0000 0.7997 -1.0348 0.0810 0.0000 22 H :dxx -0.0070 0.0456 -0.0707 -0.0532 -0.0004 23 H :dyy 0.0070 0.0456 -0.0707 -0.0532 0.0004 24 H :dzz -0.0000 -0.0350 -0.0496 -0.0655 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.4969 0.7609 0.7687 -3.3061 3.4129 2.6269 0.0000 2 Li :px -0.5138 1.3046 -0.4553 3.9134 -1.7444 -1.2546 -0.0000 3 Li :px 0.9187 -1.4394 -0.2710 0.4878 -1.3199 -1.0404 -0.0000 4 Li :dxz 0.0307 0.0495 0.4528 0.1457 1.7599 0.3788 -0.0000 5 Li :dxz -0.1026 -0.1964 -1.2169 0.0379 -0.9964 -0.0745 0.0000 6 Li :fxxx 0.0133 -0.0611 -0.0501 -0.1906 -0.0793 -0.2400 -0.2041 7 Li :fxyy 0.0133 -0.0611 -0.0501 -0.1906 -0.0793 -0.2400 0.6124 8 Li :fxzz 0.0172 -0.0482 0.0500 -0.1823 -0.0808 0.6047 0.0000 9 H :px 0.0044 0.0099 0.0076 -0.0075 0.0566 0.0352 -0.0000 10 H :px -0.0106 -0.0388 -0.3062 -0.1168 -0.5685 -0.4857 0.0000 11 H :dxz -0.0003 0.0011 0.0181 0.0065 0.0289 0.0063 -0.0000 Orbital 8 9 10 1 Li :px -5.5069 16.9708 3.9131 2 Li :px 1.3225 -8.8169 -1.5319 3 Li :px 2.5598 -6.5226 -1.6475 4 Li :dxz 0.1887 2.0496 -0.0445 5 Li :dxz -0.0862 -0.6382 -0.0245 6 Li :fxxx 0.4260 -0.3893 -0.1801 7 Li :fxyy 0.4260 -0.3893 -0.1801 8 Li :fxzz 0.4901 0.0201 -0.2855 9 H :px 0.0059 0.0296 -0.7010 10 H :px -0.0394 -3.6025 0.1791 11 H :dxz -0.0256 0.1776 1.0054 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.4969 0.7609 0.7687 -3.3061 3.4129 2.6269 0.0000 2 Li :py -0.5138 1.3046 -0.4553 3.9134 -1.7444 -1.2546 -0.0000 3 Li :py 0.9187 -1.4394 -0.2710 0.4878 -1.3199 -1.0404 -0.0000 4 Li :dyz 0.0307 0.0495 0.4528 0.1457 1.7599 0.3788 -0.0000 5 Li :dyz -0.1026 -0.1964 -1.2169 0.0379 -0.9964 -0.0745 0.0000 6 Li :fxxy 0.0133 -0.0611 -0.0501 -0.1906 -0.0793 -0.2400 0.6124 7 Li :fyyy 0.0133 -0.0611 -0.0501 -0.1906 -0.0793 -0.2400 -0.2041 8 Li :fyzz 0.0172 -0.0482 0.0500 -0.1823 -0.0808 0.6047 0.0000 9 H :py 0.0044 0.0099 0.0076 -0.0075 0.0566 0.0352 -0.0000 10 H :py -0.0106 -0.0388 -0.3062 -0.1168 -0.5685 -0.4857 -0.0000 11 H :dyz -0.0003 0.0011 0.0181 0.0065 0.0289 0.0063 -0.0000 Orbital 8 9 10 1 Li :py -5.5069 16.9708 3.9131 2 Li :py 1.3225 -8.8169 -1.5319 3 Li :py 2.5598 -6.5226 -1.6475 4 Li :dyz 0.1887 2.0496 -0.0445 5 Li :dyz -0.0862 -0.6382 -0.0245 6 Li :fxxy 0.4260 -0.3893 -0.1801 7 Li :fyyy 0.4260 -0.3893 -0.1801 8 Li :fyzz 0.4901 0.0201 -0.2855 9 H :py 0.0059 0.0296 -0.7010 10 H :py -0.0394 -3.6025 0.1791 11 H :dyz -0.0256 0.1776 1.0054 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2449 -1.2831 0.7025 -0.4219 2 Li :dxy 1.1644 0.8257 -0.3920 0.2072 3 Li :fxyz -0.0534 0.4806 0.8809 -0.1890 4 H :dxy 0.0140 0.0008 -0.0295 1.0697 Total CPU time used in SIRIUS : 0.28 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 17:24:48 2019 Host name : nazare062.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.6872 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster MP2 energy : -7.4404346388693172 Iter. 1: Coupled cluster CC2 energy : -7.4404326860164334 Iter. 2: Coupled cluster CC2 energy : -7.4405047587727964 Iter. 3: Coupled cluster CC2 energy : -7.4405093025409164 Iter. 4: Coupled cluster CC2 energy : -7.4405082119826114 Iter. 5: Coupled cluster CC2 energy : -7.4405096140041707 Iter. 6: Coupled cluster CC2 energy : -7.4405096073089219 CC2 energy converged to within 0.10D-07 is -7.440509607309 Final 2-norm of the CC vector function: 1.19072256D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.4113360071 Total MP2 energy: -7.4404346389 Total CC2 energy: -7.4405096073 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0875066662 2.3811775160 2 0.2140119703 5.8235619494 3 0.2196833685 5.9778885438 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.353002941070323 @@ 1 2 -7.226497637006180 @@ 1 3 -7.220826238844515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0866 % Double Excitation Contribution : 2.9134 % ||T1||/||T2|| : 5.7727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.863662 | | 1 1 | 2 1 | 2 | | -0.235758 | | 1 1 | 3 1 | 3 | | -0.373309 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074065 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080647 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.063155 | | 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.047477 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.037301 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.042524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197065 Printed all double excitations greater than 0.034138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0318 % Double Excitation Contribution : 3.9682 % ||T1||/||T2|| : 4.9194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.270708 | | 1 1 | 2 1 | 2 | | 0.921333 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.043310 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.048624 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.097776 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.064168 | | 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.094591 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.050317 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.046894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195992 Printed all double excitations greater than 0.039841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0567 % Double Excitation Contribution : 4.9433 % ||T1||/||T2|| : 4.3851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.369429 | | 1 1 | 3 1 | 3 | | 0.872416 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.054354 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.062876 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.099815 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.092062 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.065098 | | 1 1 1 1 | 5 3 1 1 | 5 3 | 13 | -0.073237 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.045348 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.051095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.194994 Printed all double excitations greater than 0.044467 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0618331463 1.6825655000 2 0.1878413016 5.1114218295 3 0.2190918866 5.9617935031 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.378676461039536 @@ 1 2 -7.252668305664733 @@ 1 3 -7.221417720724238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6309 % Double Excitation Contribution (+/-): 0.0000 % / 0.3691 % ||T1||/||T2|| : 16.4285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.823091 | | 1 1 | 2 1 | 2 | | -0.363135 | | 1 1 | 3 1 | 3 | | -0.299772 | | 1 1 | 5 1 | 5 | | 0.203234 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.019524 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.014239 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.025408 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.021716 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.017137 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.022973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.199631 Printed all double excitations greater than 0.012151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1900 % Double Excitation Contribution (+/-): 0.0000 % / 0.8100 % ||T1||/||T2|| : 11.0661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.311317 | | 1 1 | 2 1 | 2 | | 0.759992 | | 1 1 | 3 1 | 3 | | -0.384948 | | 1 1 | 5 1 | 5 | | -0.345366 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053783 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.020605 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.020140 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.022375 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.022326 | | 1 1 1 1 | 5 2 1 1 | 5 2 | (-) 12 | -0.026606 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.019847 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.021462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199188 Printed all double excitations greater than 0.018000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9372 % Double Excitation Contribution (+/-): 0.0000 % / 1.0628 % ||T1||/||T2|| : 9.6483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.448266 | | 1 1 | 2 1 | 2 | | 0.205415 | | 1 1 | 3 1 | 3 | | 0.834897 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043698 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.030647 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.025084 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.029787 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.041548 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.032364 | | 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | -0.032525 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.022429 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.023525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020619 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1418903877 3.8610338553 2 0.2303860885 6.2691243709 3 0.3155866836 8.5875504982 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.298619219613373 @@ 2 2 -7.210123518805890 @@ 2 3 -7.124922923739133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5034 % Double Excitation Contribution : 4.4966 % ||T1||/||T2|| : 4.6086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.776569 | | 2 1 | 2 1 | 2 | | 0.567861 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087262 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079466 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.070150 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.062513 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.048218 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.057103 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.043845 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.051917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195452 Printed all double excitations greater than 0.042411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2610 % Double Excitation Contribution : 4.7390 % ||T1||/||T2|| : 4.4835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.582557 | | 2 1 | 2 1 | 2 | | 0.745075 | | 2 1 | 4 1 | 4 | | -0.234394 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.075087 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081575 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.048285 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.066855 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.069239 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.064356 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.060259 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.055702 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.048458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.195204 Printed all double excitations greater than 0.043538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7104 % Double Excitation Contribution : 4.2896 % ||T1||/||T2|| : 4.7236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.969536 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.075219 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.086626 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.066136 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.093596 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.056309 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.056493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.195663 Printed all double excitations greater than 0.041423 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1057775655 2.8783539744 2 0.2203698770 5.9965693909 3 0.2978268096 8.1042797445 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.334732041852361 @@ 2 2 -7.220139730324883 @@ 2 3 -7.142682797694008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5936 % Double Excitation Contribution (+/-): 0.0000 % / 0.4064 % ||T1||/||T2|| : 15.6542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.650396 | | 2 1 | 2 1 | 2 | | 0.661264 | | 2 1 | 3 1 | 3 | | -0.249239 | | 2 1 | 4 1 | 4 | | -0.249526 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.020940 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023150 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.018255 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.021681 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.014660 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.015640 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.014600 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.012984 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.013792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199593 Printed all double excitations greater than 0.012750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8273 % Double Excitation Contribution (+/-): 0.0000 % / 1.1727 % ||T1||/||T2|| : 9.1799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.745431 | | 2 1 | 2 1 | 2 | | -0.581854 | | 2 1 | 4 1 | 4 | | 0.250304 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043895 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045234 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.034066 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.041165 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.024688 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.025110 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026191 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.026687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1925 % Double Excitation Contribution (+/-): 0.0000 % / 0.8075 % ||T1||/||T2|| : 11.0830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.316961 | | 2 1 | 3 1 | 3 | | 0.932430 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.018888 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.018161 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.040018 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036649 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.030451 | | 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.030086 | | 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 51 | -0.020998 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.024080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199191 Printed all double excitations greater than 0.017973 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1418903877 3.8610338553 2 0.2303860885 6.2691243709 3 0.3155866836 8.5875504982 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.298619219613376 @@ 3 2 -7.210123518805895 @@ 3 3 -7.124922923739133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5034 % Double Excitation Contribution : 4.4966 % ||T1||/||T2|| : 4.6086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.776569 | | 3 1 | 2 1 | 2 | | 0.567861 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087262 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079466 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.070150 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.062513 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.048218 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.057103 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.043845 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.051917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195452 Printed all double excitations greater than 0.042411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2610 % Double Excitation Contribution : 4.7390 % ||T1||/||T2|| : 4.4835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.582557 | | 3 1 | 2 1 | 2 | | 0.745075 | | 3 1 | 4 1 | 4 | | -0.234394 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.075087 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081575 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.048285 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.066855 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.069239 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.064356 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.060259 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.055702 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.048458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.195204 Printed all double excitations greater than 0.043538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7104 % Double Excitation Contribution : 4.2896 % ||T1||/||T2|| : 4.7236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.969536 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.075219 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.086626 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.066136 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.093596 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.056309 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.056493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.195663 Printed all double excitations greater than 0.041423 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1057775655 2.8783539744 2 0.2203698770 5.9965693909 3 0.2978268096 8.1042797445 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.334732041852364 @@ 3 2 -7.220139730324885 @@ 3 3 -7.142682797694008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5936 % Double Excitation Contribution (+/-): 0.0000 % / 0.4064 % ||T1||/||T2|| : 15.6542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.650396 | | 3 1 | 2 1 | 2 | | 0.661264 | | 3 1 | 3 1 | 3 | | -0.249239 | | 3 1 | 4 1 | 4 | | -0.249526 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.020940 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023150 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.018255 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.021681 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.014660 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.015640 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.014600 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.012984 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.013792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199593 Printed all double excitations greater than 0.012750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8273 % Double Excitation Contribution (+/-): 0.0000 % / 1.1727 % ||T1||/||T2|| : 9.1799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.745431 | | 3 1 | 2 1 | 2 | | -0.581854 | | 3 1 | 4 1 | 4 | | 0.250304 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043895 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045234 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.034066 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.041165 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.024688 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.025110 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026191 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.026687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1925 % Double Excitation Contribution (+/-): 0.0000 % / 0.8075 % ||T1||/||T2|| : 11.0830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.316961 | | 3 1 | 3 1 | 3 | | 0.932430 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.018888 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.018161 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.040018 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036649 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.030451 | | 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.030086 | | 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 51 | -0.020998 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.024080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199191 Printed all double excitations greater than 0.017973 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3071879331 8.3590088711 2 0.6345551832 17.2671248929 3 0.7107272714 19.3398728506 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.133321674250105 @@ 4 2 -6.805954424093627 @@ 4 3 -6.729782335907767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8861 % Double Excitation Contribution : 5.1139 % ||T1||/||T2|| : 4.3075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.970313 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.046942 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.096614 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.091788 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.086695 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 126 | -0.076608 | | 4 1 1 1 | 3 2 1 1 | 3 2 | 128 | 0.054466 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.057438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.194819 Printed all double excitations greater than 0.045228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1264 % Double Excitation Contribution : 99.8736 % ||T1||/||T2|| : 0.0356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.034815 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.007111 Printed all double excitations greater than 0.199874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.7644 % Double Excitation Contribution : 63.2356 % ||T1||/||T2|| : 0.7625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.517941 | | 4 1 | 3 1 | 3 | | -0.302377 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.541662 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.541655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.121267 Printed all double excitations greater than 0.159042 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.214 Start vector guessed from diagonal ... selected element no.215 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3074822132 8.3670166424 2 0.6341385528 17.2557878033 3 0.7159436169 19.4818168318 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.133027394061221 @@ 4 2 -6.806371054482497 @@ 4 3 -6.724565990422111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2029 % Double Excitation Contribution (+/-): 0.0000 % / 0.7971 % ||T1||/||T2|| : 11.1558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.990643 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.039624 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.040517 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.033577 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 126 | 0.037135 | | 4 1 1 1 | 3 2 1 1 | 3 2 | (-) 128 | -0.022640 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.028258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.017856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.5296 % Double Excitation Contribution (+/-): 0.0000 % / 50.4704 % ||T1||/||T2|| : 0.9906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.584785 | | 4 1 | 3 1 | 3 | | 0.388170 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.500414 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.500415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.140755 Printed all double excitations greater than 0.142085 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -7.4405096073089219 Iter. 1: Coupled cluster CCSD energy : -7.4470495910448875 Iter. 2: Coupled cluster CCSD energy : -7.4513239283902459 Iter. 3: Coupled cluster CCSD energy : -7.4514954752031768 Iter. 4: Coupled cluster CCSD energy : -7.4516639611155240 Iter. 5: Coupled cluster CCSD energy : -7.4517098431628668 Iter. 6: Coupled cluster CCSD energy : -7.4517195080588987 Iter. 7: Coupled cluster CCSD energy : -7.4517316181413120 Iter. 8: Coupled cluster CCSD energy : -7.4517336790379778 Iter. 9: Coupled cluster CCSD energy : -7.4517331348801861 Iter. 10: Coupled cluster CCSD energy : -7.4517328692698204 Iter. 11: Coupled cluster CCSD energy : -7.4517327394064177 Iter. 12: Coupled cluster CCSD energy : -7.4517328017816693 Iter. 13: Coupled cluster CCSD energy : -7.4517328326101033 Iter. 14: Coupled cluster CCSD energy : -7.4517328458359966 Iter. 15: Coupled cluster CCSD energy : -7.4517328481821457 CCSD energy converged to within 0.10D-07 is -7.451732848182 Final 2-norm of the CC vector function: 1.44004180D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.4113360071 Total RSTAR energy: -7.4405096073 Total CCSD energy: -7.4517328482 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 417 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0801959852 2.1822437664 2 0.2053185550 5.5870020854 3 0.2133070366 5.8043797269 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.371536862943303 @@ 1 2 -7.246414293188894 @@ 1 3 -7.238425811607623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4673 % Double Excitation Contribution : 10.5327 % ||T1||/||T2|| : 2.9145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.831138 | | 1 1 | 2 1 | 2 | | -0.231291 | | 1 1 | 3 1 | 3 | | -0.351291 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.133954 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154981 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.124139 | | 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.114719 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.097504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.189174 Printed all double excitations greater than 0.064908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1265 % Double Excitation Contribution : 11.8735 % ||T1||/||T2|| : 2.7244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.869953 | | 1 1 | 3 1 | 3 | | -0.271663 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.130696 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.145218 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.113005 | | 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.176606 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.104585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.187751 Printed all double excitations greater than 0.068916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0904 % Double Excitation Contribution : 10.9096 % ||T1||/||T2|| : 2.8577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.407118 | | 1 1 | 3 1 | 3 | | 0.803522 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087126 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.126332 | | 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.082549 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.121048 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.104916 | | 1 1 1 1 | 5 3 1 1 | 5 3 | 13 | -0.117423 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.097156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.188775 Printed all double excitations greater than 0.066059 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0635726385 1.7298994915 2 0.1834851846 4.9928858544 3 0.2126222537 5.7857458380 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.388160209681907 @@ 1 2 -7.268247663604604 @@ 1 3 -7.239110594444856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9392 % Double Excitation Contribution (+/-): 0.0000 % / 1.0608 % ||T1||/||T2|| : 9.6577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.831600 | | 1 1 | 2 1 | 2 | | -0.344007 | | 1 1 | 3 1 | 3 | | -0.309361 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033250 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.039588 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.042536 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.026171 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.041244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3516 % Double Excitation Contribution (+/-): 0.0000 % / 2.6484 % ||T1||/||T2|| : 6.0628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.254730 | | 1 1 | 2 1 | 2 | | 0.778980 | | 1 1 | 3 1 | 3 | | -0.374236 | | 1 1 | 5 1 | 5 | | -0.343299 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.091708 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.033565 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.051144 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.037538 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.041580 | | 1 1 1 1 | 5 2 1 1 | 5 2 | (-) 12 | -0.040874 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.043877 | | 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | 0.036202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197334 Printed all double excitations greater than 0.032548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8772 % Double Excitation Contribution (+/-): 0.0000 % / 3.1228 % ||T1||/||T2|| : 5.5698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.444918 | | 1 1 | 2 1 | 2 | | 0.211694 | | 1 1 | 3 1 | 3 | | 0.822798 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058521 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.073658 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.039359 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.052014 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035834 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.062825 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.054113 | | 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | -0.061532 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.048783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196852 Printed all double excitations greater than 0.035343 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1318831993 3.5887244080 2 0.2238187413 6.0904177636 3 0.3042678475 8.2795493003 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.319849648844068 @@ 2 2 -7.227914106855995 @@ 2 3 -7.147465000710088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8263 % Double Excitation Contribution : 13.1737 % ||T1||/||T2|| : 2.5673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.734461 | | 2 1 | 2 1 | 2 | | 0.548090 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.143547 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.124378 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.106999 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.118878 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.095870 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.114970 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092044 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.085551 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.077239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.186361 Printed all double excitations greater than 0.072591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9575 % Double Excitation Contribution : 12.0425 % ||T1||/||T2|| : 2.7026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.570933 | | 2 1 | 2 1 | 2 | | 0.708805 | | 2 1 | 4 1 | 4 | | -0.219537 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101954 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101878 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075440 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.109356 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074643 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.131702 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.107397 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.100149 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.102460 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.090030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.187571 Printed all double excitations greater than 0.069405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8325 % Double Excitation Contribution : 13.1675 % ||T1||/||T2|| : 2.5680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.917756 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.164055 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.159513 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.123688 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.173584 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.120341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.186368 Printed all double excitations greater than 0.072574 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1046771333 2.8484096910 2 0.2145219674 5.8374396766 3 0.2898872592 7.8882335864 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.347055714928512 @@ 2 2 -7.237210880774902 @@ 2 3 -7.161845589027719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1765 % Double Excitation Contribution (+/-): 0.0000 % / 1.8235 % ||T1||/||T2|| : 7.3376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.662762 | | 2 1 | 2 1 | 2 | | 0.648933 | | 2 1 | 3 1 | 3 | | -0.238933 | | 2 1 | 4 1 | 4 | | -0.233655 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049550 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045979 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037217 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.045736 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035108 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.040693 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.037588 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.030288 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.034876 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198168 Printed all double excitations greater than 0.027007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8869 % Double Excitation Contribution (+/-): 0.0000 % / 3.1131 % ||T1||/||T2|| : 5.5787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.712321 | | 2 1 | 2 1 | 2 | | -0.604725 | | 2 1 | 4 1 | 4 | | 0.255649 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.071345 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064757 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.053792 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.069251 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052244 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.044824 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.042101 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | -0.038893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196862 Printed all double excitations greater than 0.035288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9509 % Double Excitation Contribution (+/-): 0.0000 % / 3.0491 % ||T1||/||T2|| : 5.6389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.290751 | | 2 1 | 3 1 | 3 | | 0.929200 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.088148 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.071623 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.057799 | | 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.067017 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196927 Printed all double excitations greater than 0.034923 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1318831993 3.5887244080 2 0.2238187413 6.0904177636 3 0.3042678475 8.2795493003 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.319849648844068 @@ 3 2 -7.227914106855995 @@ 3 3 -7.147465000710093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8263 % Double Excitation Contribution : 13.1737 % ||T1||/||T2|| : 2.5673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.734461 | | 3 1 | 2 1 | 2 | | 0.548090 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.143547 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.124378 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.106999 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.118878 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.095870 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.114970 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092044 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.085551 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.077239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.186361 Printed all double excitations greater than 0.072591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9575 % Double Excitation Contribution : 12.0425 % ||T1||/||T2|| : 2.7026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.570933 | | 3 1 | 2 1 | 2 | | 0.708805 | | 3 1 | 4 1 | 4 | | -0.219537 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101954 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101878 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075440 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.109356 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074643 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.131702 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.107397 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.100149 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.102460 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.090030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.187571 Printed all double excitations greater than 0.069405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8325 % Double Excitation Contribution : 13.1675 % ||T1||/||T2|| : 2.5680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.917756 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.164055 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.159513 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.123688 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.173584 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.120341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.186368 Printed all double excitations greater than 0.072574 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1046771333 2.8484096910 2 0.2145219674 5.8374396766 3 0.2898872592 7.8882335864 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.347055714928514 @@ 3 2 -7.237210880774903 @@ 3 3 -7.161845589027719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1765 % Double Excitation Contribution (+/-): 0.0000 % / 1.8235 % ||T1||/||T2|| : 7.3376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.662762 | | 3 1 | 2 1 | 2 | | 0.648933 | | 3 1 | 3 1 | 3 | | -0.238933 | | 3 1 | 4 1 | 4 | | -0.233655 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049550 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045979 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037217 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.045736 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035108 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.040693 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.037588 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.030288 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.034876 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198168 Printed all double excitations greater than 0.027007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8869 % Double Excitation Contribution (+/-): 0.0000 % / 3.1131 % ||T1||/||T2|| : 5.5787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.712321 | | 3 1 | 2 1 | 2 | | -0.604725 | | 3 1 | 4 1 | 4 | | 0.255649 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.071345 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064757 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.053792 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.069251 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052244 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.044824 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.042101 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | -0.038893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196862 Printed all double excitations greater than 0.035288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9509 % Double Excitation Contribution (+/-): 0.0000 % / 3.0491 % ||T1||/||T2|| : 5.6389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.290751 | | 3 1 | 3 1 | 3 | | 0.929200 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.088148 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.071623 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.057799 | | 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.067017 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196927 Printed all double excitations greater than 0.034923 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2954161469 8.0386822745 2 0.4097671433 11.1503311719 3 0.5464324913 14.8691844652 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.156316701304045 @@ 4 2 -7.041965704919384 @@ 4 3 -6.905300356895681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0590 % Double Excitation Contribution : 14.9410 % ||T1||/||T2|| : 2.3860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.917117 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.092992 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.156828 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.143934 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.119202 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 126 | -0.144407 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.110933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.184455 Printed all double excitations greater than 0.077307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4591 % Double Excitation Contribution : 96.5409 % ||T1||/||T2|| : 0.1893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.151285 | | 4 1 | 2 1 | 2 | | -0.061515 | | 4 1 | 3 1 | 3 | | 0.088490 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.290467 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.367817 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.197943 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.367817 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.419626 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.201966 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.201966 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 34 | 0.197943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8518 Printed all single excitations greater than 0.037197 Printed all double excitations greater than 0.196510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4480 % Double Excitation Contribution : 98.5520 % ||T1||/||T2|| : 0.1212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.029982 | | 4 1 | 2 1 | 2 | | 0.077739 | | 4 1 | 3 1 | 3 | | -0.086571 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.473428 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.226344 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.226357 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.491968 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | -0.263451 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | -0.263450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8496 Printed all single excitations greater than 0.024066 Printed all double excitations greater than 0.198547 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2978239121 8.1042008978 2 0.3961637245 10.7801633161 3 0.5282452912 14.3742855753 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.153908936127485 @@ 4 2 -7.055569123731439 @@ 4 3 -6.923487557004155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8460 % Double Excitation Contribution (+/-): 0.0000 % / 3.1540 % ||T1||/||T2|| : 5.5413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.979158 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.086480 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.078228 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.064622 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 126 | 0.078191 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.196821 Printed all double excitations greater than 0.035519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.291113 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.375948 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.203177 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.375948 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.446581 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.221820 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | 0.208111 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.221820 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.203177 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | 0.208111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9135 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 : 14.3743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3793 % Double Excitation Contribution (+/-): 0.0000 % / 99.6207 % ||T1||/||T2|| : 0.0617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.024891 | | 4 1 | 2 1 | 2 | | 0.048977 | | 4 1 | 3 1 | 3 | | -0.027697 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.512226 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.218559 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.375090 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.512226 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.218559 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.375090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.012318 Printed all double excitations greater than 0.199620 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -7.4517328481821457 Iter. 1: Coupled cluster CC3 energy : -7.4517328504319549 CC3 energy converged to within 0.10D-07 is -7.451732850432 Final 2-norm of the CC vector function: 6.07721340D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.4113360071 Total RSTAR energy: -7.4517328482 Total CC3 energy: -7.4517328504 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 417 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.213307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0801959877 2.1822438322 2 0.2053185573 5.5870021479 3 0.2133070386 5.8043797826 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.371536862777387 @@ 1 2 -7.246414293141481 @@ 1 3 -7.238425811811934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4673 % Double Excitation Contribution : 10.5327 % ||T1||/||T2|| : 2.9145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.831138 | | 1 1 | 2 1 | 2 | | -0.231291 | | 1 1 | 3 1 | 3 | | -0.351291 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.133954 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154981 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.124139 | | 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.114719 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.097504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.189174 Printed all double excitations greater than 0.064908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1265 % Double Excitation Contribution : 11.8735 % ||T1||/||T2|| : 2.7244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.869953 | | 1 1 | 3 1 | 3 | | -0.271663 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.130696 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.145218 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.113005 | | 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.176606 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.104585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.187751 Printed all double excitations greater than 0.068916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0904 % Double Excitation Contribution : 10.9096 % ||T1||/||T2|| : 2.8577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.407118 | | 1 1 | 3 1 | 3 | | 0.803522 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087126 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.126332 | | 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.082549 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.121048 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.104916 | | 1 1 1 1 | 5 3 1 1 | 5 3 | 13 | -0.117423 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.097156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.188775 Printed all double excitations greater than 0.066059 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= 0.213307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080196 2.182244 2 0.205319 5.587002 3 0.213307 5.804380 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 -7.238425811811927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4673 % Double Excitation Contribution : 10.5327 % ||T1||/||T2|| : 2.9145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.831138 | | 1 1 | 2 1 | 2 | | -0.231291 | | 1 1 | 3 1 | 3 | | -0.351291 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.133954 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154981 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.124139 | | 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.114719 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.097504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.189174 Printed all double excitations greater than 0.064908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1265 % Double Excitation Contribution : 11.8735 % ||T1||/||T2|| : 2.7244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.869953 | | 1 1 | 3 1 | 3 | | -0.271663 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.130696 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.145218 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.113005 | | 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.176606 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.104585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.187751 Printed all double excitations greater than 0.068916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0904 % Double Excitation Contribution : 10.9096 % ||T1||/||T2|| : 2.8577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.407118 | | 1 1 | 3 1 | 3 | | 0.803522 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087126 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.126332 | | 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.082549 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.121048 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.104916 | | 1 1 1 1 | 5 3 1 1 | 5 3 | 13 | -0.117423 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.097156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.188775 Printed all double excitations greater than 0.066059 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= 0.205319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080196 2.182244 2 0.205319 5.587002 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.246414293141484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4673 % Double Excitation Contribution : 10.5327 % ||T1||/||T2|| : 2.9145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.831138 | | 1 1 | 2 1 | 2 | | -0.231291 | | 1 1 | 3 1 | 3 | | -0.351291 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.133954 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154981 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.124139 | | 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.114719 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.097504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.189174 Printed all double excitations greater than 0.064908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1265 % Double Excitation Contribution : 11.8735 % ||T1||/||T2|| : 2.7244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.869953 | | 1 1 | 3 1 | 3 | | -0.271663 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.130696 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.145218 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.113005 | | 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.176606 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.104585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.187751 Printed all double excitations greater than 0.068916 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.080196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080196 2.182244 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.371536862777390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4673 % Double Excitation Contribution : 10.5327 % ||T1||/||T2|| : 2.9145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.831138 | | 1 1 | 2 1 | 2 | | -0.231291 | | 1 1 | 3 1 | 3 | | -0.351291 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.133954 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154981 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.124139 | | 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.114719 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.097504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.189174 Printed all double excitations greater than 0.064908 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.212622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0635726407 1.7298995519 2 0.1834851870 4.9928859196 3 0.2126222565 5.7857459127 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.388160209709510 @@ 1 2 -7.268247663455909 @@ 1 3 -7.239110593950815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9392 % Double Excitation Contribution (+/-): 0.0000 % / 1.0608 % ||T1||/||T2|| : 9.6577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.831600 | | 1 1 | 2 1 | 2 | | -0.344007 | | 1 1 | 3 1 | 3 | | -0.309361 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033250 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.039588 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.042536 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.026171 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.041244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3516 % Double Excitation Contribution (+/-): 0.0000 % / 2.6484 % ||T1||/||T2|| : 6.0628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.254730 | | 1 1 | 2 1 | 2 | | 0.778980 | | 1 1 | 3 1 | 3 | | -0.374236 | | 1 1 | 5 1 | 5 | | -0.343299 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.091708 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.033565 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.051144 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.037538 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.041580 | | 1 1 1 1 | 5 2 1 1 | 5 2 | (-) 12 | -0.040874 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.043877 | | 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | 0.036202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197334 Printed all double excitations greater than 0.032548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8772 % Double Excitation Contribution (+/-): 0.0000 % / 3.1228 % ||T1||/||T2|| : 5.5698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.444918 | | 1 1 | 2 1 | 2 | | 0.211694 | | 1 1 | 3 1 | 3 | | 0.822798 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058521 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.073658 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.039359 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.052014 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035834 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.062825 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.054113 | | 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | -0.061532 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.048783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196852 Printed all double excitations greater than 0.035343 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= 0.212622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.063573 1.729900 2 0.183485 4.992886 3 0.212622 5.785746 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 -7.239110593950815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9392 % Double Excitation Contribution (+/-): 0.0000 % / 1.0608 % ||T1||/||T2|| : 9.6577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.831600 | | 1 1 | 2 1 | 2 | | -0.344007 | | 1 1 | 3 1 | 3 | | -0.309361 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033250 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.039588 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.042536 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.026171 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.041244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3516 % Double Excitation Contribution (+/-): 0.0000 % / 2.6484 % ||T1||/||T2|| : 6.0628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.254730 | | 1 1 | 2 1 | 2 | | 0.778980 | | 1 1 | 3 1 | 3 | | -0.374236 | | 1 1 | 5 1 | 5 | | -0.343299 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.091708 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.033565 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.051144 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.037538 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.041580 | | 1 1 1 1 | 5 2 1 1 | 5 2 | (-) 12 | -0.040874 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.043877 | | 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | 0.036202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197334 Printed all double excitations greater than 0.032548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8772 % Double Excitation Contribution (+/-): 0.0000 % / 3.1228 % ||T1||/||T2|| : 5.5698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.444918 | | 1 1 | 2 1 | 2 | | 0.211694 | | 1 1 | 3 1 | 3 | | 0.822798 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058521 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.073658 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.039359 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.052014 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035834 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.062825 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.054113 | | 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | -0.061532 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.048783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196852 Printed all double excitations greater than 0.035343 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= 0.183485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.063573 1.729900 2 0.183485 4.992886 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 -7.268247663455908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9392 % Double Excitation Contribution (+/-): 0.0000 % / 1.0608 % ||T1||/||T2|| : 9.6577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.831600 | | 1 1 | 2 1 | 2 | | -0.344007 | | 1 1 | 3 1 | 3 | | -0.309361 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033250 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.039588 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.042536 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.026171 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.041244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3516 % Double Excitation Contribution (+/-): 0.0000 % / 2.6484 % ||T1||/||T2|| : 6.0628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.254730 | | 1 1 | 2 1 | 2 | | 0.778980 | | 1 1 | 3 1 | 3 | | -0.374236 | | 1 1 | 5 1 | 5 | | -0.343299 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.091708 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.033565 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.051144 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.037538 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.041580 | | 1 1 1 1 | 5 2 1 1 | 5 2 | (-) 12 | -0.040874 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.043877 | | 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | 0.036202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197334 Printed all double excitations greater than 0.032548 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.063573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.063573 1.729900 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.388160209709511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9392 % Double Excitation Contribution (+/-): 0.0000 % / 1.0608 % ||T1||/||T2|| : 9.6577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.831600 | | 1 1 | 2 1 | 2 | | -0.344007 | | 1 1 | 3 1 | 3 | | -0.309361 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033250 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.039588 | | 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.042536 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.026171 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.041244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020599 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.304268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1318832012 3.5887244578 2 0.2238187431 6.0904178132 3 0.3042678493 8.2795493505 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.319849649266173 @@ 2 2 -7.227914107282329 @@ 2 3 -7.147465001116300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8263 % Double Excitation Contribution : 13.1737 % ||T1||/||T2|| : 2.5673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.734461 | | 2 1 | 2 1 | 2 | | 0.548090 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.143547 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.124378 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.106999 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.118878 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.095870 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.114970 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092044 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.085551 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.077239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.186361 Printed all double excitations greater than 0.072591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9575 % Double Excitation Contribution : 12.0425 % ||T1||/||T2|| : 2.7026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.570933 | | 2 1 | 2 1 | 2 | | 0.708805 | | 2 1 | 4 1 | 4 | | -0.219537 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101954 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101878 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075440 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.109356 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074643 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.131702 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.107397 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.100149 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.102460 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.090030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.187571 Printed all double excitations greater than 0.069405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8325 % Double Excitation Contribution : 13.1675 % ||T1||/||T2|| : 2.5680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.917756 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.164055 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.159513 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.123688 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.173584 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.120341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.186368 Printed all double excitations greater than 0.072574 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= 0.304268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131883 3.588724 2 0.223819 6.090418 3 0.304268 8.279549 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 -7.147465001116300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8263 % Double Excitation Contribution : 13.1737 % ||T1||/||T2|| : 2.5673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.734461 | | 2 1 | 2 1 | 2 | | 0.548090 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.143547 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.124378 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.106999 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.118878 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.095870 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.114970 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092044 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.085551 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.077239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.186361 Printed all double excitations greater than 0.072591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9575 % Double Excitation Contribution : 12.0425 % ||T1||/||T2|| : 2.7026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.570933 | | 2 1 | 2 1 | 2 | | 0.708805 | | 2 1 | 4 1 | 4 | | -0.219537 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101954 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101878 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075440 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.109356 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074643 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.131702 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.107397 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.100149 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.102460 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.090030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.187571 Printed all double excitations greater than 0.069405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8325 % Double Excitation Contribution : 13.1675 % ||T1||/||T2|| : 2.5680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.917756 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.164055 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.159513 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.123688 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.173584 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.120341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.186368 Printed all double excitations greater than 0.072574 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= 0.223819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131883 3.588724 2 0.223819 6.090418 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.227914107282329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8263 % Double Excitation Contribution : 13.1737 % ||T1||/||T2|| : 2.5673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.734461 | | 2 1 | 2 1 | 2 | | 0.548090 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.143547 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.124378 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.106999 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.118878 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.095870 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.114970 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092044 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.085551 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.077239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.186361 Printed all double excitations greater than 0.072591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9575 % Double Excitation Contribution : 12.0425 % ||T1||/||T2|| : 2.7026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.570933 | | 2 1 | 2 1 | 2 | | 0.708805 | | 2 1 | 4 1 | 4 | | -0.219537 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101954 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101878 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075440 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.109356 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074643 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.131702 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.107397 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.100149 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.102460 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.090030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.187571 Printed all double excitations greater than 0.069405 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131883 3.588724 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.319849649266174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8263 % Double Excitation Contribution : 13.1737 % ||T1||/||T2|| : 2.5673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.734461 | | 2 1 | 2 1 | 2 | | 0.548090 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.143547 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.124378 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.106999 | | 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.118878 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.095870 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.114970 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092044 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.085551 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.077239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.186361 Printed all double excitations greater than 0.072591 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.289887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1046771358 2.8484097614 2 0.2145219703 5.8374397563 3 0.2898872619 7.8882336620 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.347055714588219 @@ 2 2 -7.237210880096611 @@ 2 3 -7.161845588501528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1765 % Double Excitation Contribution (+/-): 0.0000 % / 1.8235 % ||T1||/||T2|| : 7.3376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.662762 | | 2 1 | 2 1 | 2 | | 0.648933 | | 2 1 | 3 1 | 3 | | -0.238933 | | 2 1 | 4 1 | 4 | | -0.233655 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049550 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045979 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037217 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.045736 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035108 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.040693 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.037588 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.030288 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.034876 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198168 Printed all double excitations greater than 0.027007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8869 % Double Excitation Contribution (+/-): 0.0000 % / 3.1131 % ||T1||/||T2|| : 5.5787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.712321 | | 2 1 | 2 1 | 2 | | -0.604725 | | 2 1 | 4 1 | 4 | | 0.255649 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.071345 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064757 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.053792 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.069251 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052244 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.044824 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.042101 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | -0.038893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196862 Printed all double excitations greater than 0.035288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9509 % Double Excitation Contribution (+/-): 0.0000 % / 3.0491 % ||T1||/||T2|| : 5.6389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.290751 | | 2 1 | 3 1 | 3 | | 0.929200 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.088148 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.071623 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.057799 | | 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.067017 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196927 Printed all double excitations greater than 0.034923 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= 0.289887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104677 2.848410 2 0.214522 5.837440 3 0.289887 7.888234 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 -7.161845588501528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1765 % Double Excitation Contribution (+/-): 0.0000 % / 1.8235 % ||T1||/||T2|| : 7.3376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.662762 | | 2 1 | 2 1 | 2 | | 0.648933 | | 2 1 | 3 1 | 3 | | -0.238933 | | 2 1 | 4 1 | 4 | | -0.233655 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049550 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045979 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037217 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.045736 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035108 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.040693 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.037588 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.030288 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.034876 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198168 Printed all double excitations greater than 0.027007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8869 % Double Excitation Contribution (+/-): 0.0000 % / 3.1131 % ||T1||/||T2|| : 5.5787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.712321 | | 2 1 | 2 1 | 2 | | -0.604725 | | 2 1 | 4 1 | 4 | | 0.255649 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.071345 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064757 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.053792 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.069251 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052244 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.044824 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.042101 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | -0.038893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196862 Printed all double excitations greater than 0.035288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9509 % Double Excitation Contribution (+/-): 0.0000 % / 3.0491 % ||T1||/||T2|| : 5.6389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.290751 | | 2 1 | 3 1 | 3 | | 0.929200 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.088148 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.071623 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.057799 | | 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.067017 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196927 Printed all double excitations greater than 0.034923 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= 0.214522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104677 2.848410 2 0.214522 5.837440 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.237210880096611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1765 % Double Excitation Contribution (+/-): 0.0000 % / 1.8235 % ||T1||/||T2|| : 7.3376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.662762 | | 2 1 | 2 1 | 2 | | 0.648933 | | 2 1 | 3 1 | 3 | | -0.238933 | | 2 1 | 4 1 | 4 | | -0.233655 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049550 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045979 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037217 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.045736 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035108 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.040693 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.037588 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.030288 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.034876 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198168 Printed all double excitations greater than 0.027007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8869 % Double Excitation Contribution (+/-): 0.0000 % / 3.1131 % ||T1||/||T2|| : 5.5787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.712321 | | 2 1 | 2 1 | 2 | | -0.604725 | | 2 1 | 4 1 | 4 | | 0.255649 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.071345 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064757 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.053792 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.069251 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052244 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.044824 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.042101 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | -0.038893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196862 Printed all double excitations greater than 0.035288 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.104677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104677 2.848410 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.347055714588219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1765 % Double Excitation Contribution (+/-): 0.0000 % / 1.8235 % ||T1||/||T2|| : 7.3376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.662762 | | 2 1 | 2 1 | 2 | | 0.648933 | | 2 1 | 3 1 | 3 | | -0.238933 | | 2 1 | 4 1 | 4 | | -0.233655 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049550 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045979 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037217 | | 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.045736 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035108 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.040693 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.037588 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.030288 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.034876 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198168 Printed all double excitations greater than 0.027007 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.304268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1318832012 3.5887244578 2 0.2238187431 6.0904178132 3 0.3042678493 8.2795493505 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.319849649266174 @@ 3 2 -7.227914107282330 @@ 3 3 -7.147465001116304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8263 % Double Excitation Contribution : 13.1737 % ||T1||/||T2|| : 2.5673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.734461 | | 3 1 | 2 1 | 2 | | 0.548090 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.143547 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.124378 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.106999 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.118878 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.095870 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.114970 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092044 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.085551 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.077239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.186361 Printed all double excitations greater than 0.072591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9575 % Double Excitation Contribution : 12.0425 % ||T1||/||T2|| : 2.7026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.570933 | | 3 1 | 2 1 | 2 | | 0.708805 | | 3 1 | 4 1 | 4 | | -0.219537 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101954 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101878 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075440 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.109356 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074643 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.131702 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.107397 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.100149 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.102460 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.090030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.187571 Printed all double excitations greater than 0.069405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8325 % Double Excitation Contribution : 13.1675 % ||T1||/||T2|| : 2.5680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.917756 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.164055 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.159513 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.123688 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.173584 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.120341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.186368 Printed all double excitations greater than 0.072574 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= 0.304268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131883 3.588724 2 0.223819 6.090418 3 0.304268 8.279549 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 -7.147465001116304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8263 % Double Excitation Contribution : 13.1737 % ||T1||/||T2|| : 2.5673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.734461 | | 3 1 | 2 1 | 2 | | 0.548090 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.143547 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.124378 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.106999 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.118878 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.095870 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.114970 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092044 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.085551 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.077239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.186361 Printed all double excitations greater than 0.072591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9575 % Double Excitation Contribution : 12.0425 % ||T1||/||T2|| : 2.7026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.570933 | | 3 1 | 2 1 | 2 | | 0.708805 | | 3 1 | 4 1 | 4 | | -0.219537 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101954 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101878 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075440 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.109356 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074643 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.131702 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.107397 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.100149 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.102460 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.090030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.187571 Printed all double excitations greater than 0.069405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8325 % Double Excitation Contribution : 13.1675 % ||T1||/||T2|| : 2.5680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.917756 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.164055 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.159513 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.123688 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.173584 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.120341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.186368 Printed all double excitations greater than 0.072574 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= 0.223819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131883 3.588724 2 0.223819 6.090418 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.227914107282332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8263 % Double Excitation Contribution : 13.1737 % ||T1||/||T2|| : 2.5673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.734461 | | 3 1 | 2 1 | 2 | | 0.548090 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.143547 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.124378 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.106999 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.118878 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.095870 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.114970 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092044 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.085551 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.077239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.186361 Printed all double excitations greater than 0.072591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9575 % Double Excitation Contribution : 12.0425 % ||T1||/||T2|| : 2.7026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.570933 | | 3 1 | 2 1 | 2 | | 0.708805 | | 3 1 | 4 1 | 4 | | -0.219537 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101954 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101878 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075440 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.109356 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074643 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.131702 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.107397 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.100149 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.102460 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.090030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.187571 Printed all double excitations greater than 0.069405 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131883 3.588724 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.319849649266173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8263 % Double Excitation Contribution : 13.1737 % ||T1||/||T2|| : 2.5673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.734461 | | 3 1 | 2 1 | 2 | | 0.548090 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.143547 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.124378 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.106999 | | 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.118878 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.095870 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.114970 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092044 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.085551 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.077239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.186361 Printed all double excitations greater than 0.072591 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.289887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1046771358 2.8484097614 2 0.2145219703 5.8374397563 3 0.2898872619 7.8882336620 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.347055714588220 @@ 3 2 -7.237210880096612 @@ 3 3 -7.161845588501533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1765 % Double Excitation Contribution (+/-): 0.0000 % / 1.8235 % ||T1||/||T2|| : 7.3376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.662762 | | 3 1 | 2 1 | 2 | | 0.648933 | | 3 1 | 3 1 | 3 | | -0.238933 | | 3 1 | 4 1 | 4 | | -0.233655 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049550 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045979 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037217 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.045736 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035108 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.040693 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.037588 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.030288 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.034876 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198168 Printed all double excitations greater than 0.027007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8869 % Double Excitation Contribution (+/-): 0.0000 % / 3.1131 % ||T1||/||T2|| : 5.5787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.712321 | | 3 1 | 2 1 | 2 | | -0.604725 | | 3 1 | 4 1 | 4 | | 0.255649 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.071345 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064757 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.053792 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.069251 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052244 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.044824 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.042101 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | -0.038893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196862 Printed all double excitations greater than 0.035288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9509 % Double Excitation Contribution (+/-): 0.0000 % / 3.0491 % ||T1||/||T2|| : 5.6389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.290751 | | 3 1 | 3 1 | 3 | | 0.929200 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.088148 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.071623 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.057799 | | 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.067017 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196927 Printed all double excitations greater than 0.034923 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= 0.289887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104677 2.848410 2 0.214522 5.837440 3 0.289887 7.888234 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 -7.161845588501532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1765 % Double Excitation Contribution (+/-): 0.0000 % / 1.8235 % ||T1||/||T2|| : 7.3376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.662762 | | 3 1 | 2 1 | 2 | | 0.648933 | | 3 1 | 3 1 | 3 | | -0.238933 | | 3 1 | 4 1 | 4 | | -0.233655 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049550 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045979 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037217 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.045736 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035108 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.040693 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.037588 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.030288 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.034876 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198168 Printed all double excitations greater than 0.027007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8869 % Double Excitation Contribution (+/-): 0.0000 % / 3.1131 % ||T1||/||T2|| : 5.5787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.712321 | | 3 1 | 2 1 | 2 | | -0.604725 | | 3 1 | 4 1 | 4 | | 0.255649 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.071345 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064757 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.053792 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.069251 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052244 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.044824 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.042101 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | -0.038893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196862 Printed all double excitations greater than 0.035288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9509 % Double Excitation Contribution (+/-): 0.0000 % / 3.0491 % ||T1||/||T2|| : 5.6389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.290751 | | 3 1 | 3 1 | 3 | | 0.929200 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.088148 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.071623 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.057799 | | 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.067017 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196927 Printed all double excitations greater than 0.034923 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= 0.214522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104677 2.848410 2 0.214522 5.837440 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.237210880096613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1765 % Double Excitation Contribution (+/-): 0.0000 % / 1.8235 % ||T1||/||T2|| : 7.3376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.662762 | | 3 1 | 2 1 | 2 | | 0.648933 | | 3 1 | 3 1 | 3 | | -0.238933 | | 3 1 | 4 1 | 4 | | -0.233655 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049550 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045979 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037217 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.045736 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035108 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.040693 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.037588 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.030288 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.034876 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198168 Printed all double excitations greater than 0.027007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8869 % Double Excitation Contribution (+/-): 0.0000 % / 3.1131 % ||T1||/||T2|| : 5.5787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.712321 | | 3 1 | 2 1 | 2 | | -0.604725 | | 3 1 | 4 1 | 4 | | 0.255649 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.071345 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064757 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.053792 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.069251 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052244 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.044824 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.042101 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | -0.038893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196862 Printed all double excitations greater than 0.035288 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.104677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104677 2.848410 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.347055714588219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1765 % Double Excitation Contribution (+/-): 0.0000 % / 1.8235 % ||T1||/||T2|| : 7.3376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.662762 | | 3 1 | 2 1 | 2 | | 0.648933 | | 3 1 | 3 1 | 3 | | -0.238933 | | 3 1 | 4 1 | 4 | | -0.233655 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049550 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045979 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037217 | | 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.045736 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035108 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.040693 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.037588 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.030288 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.034876 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198168 Printed all double excitations greater than 0.027007 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.546432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2954161488 8.0386823256 2 0.4097671455 11.1503312324 3 0.5464324935 14.8691845266 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.156316701678664 @@ 4 2 -7.041965704948567 @@ 4 3 -6.905300356888549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0590 % Double Excitation Contribution : 14.9410 % ||T1||/||T2|| : 2.3860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.917117 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.092992 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.156828 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.143934 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.119202 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 126 | -0.144407 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.110933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.184455 Printed all double excitations greater than 0.077307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4591 % Double Excitation Contribution : 96.5409 % ||T1||/||T2|| : 0.1893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.151285 | | 4 1 | 2 1 | 2 | | -0.061515 | | 4 1 | 3 1 | 3 | | 0.088490 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.290467 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.367817 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.197943 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.367817 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.419626 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.201966 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.201966 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 34 | 0.197943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8518 Printed all single excitations greater than 0.037197 Printed all double excitations greater than 0.196510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4480 % Double Excitation Contribution : 98.5520 % ||T1||/||T2|| : 0.1212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.029982 | | 4 1 | 2 1 | 2 | | 0.077739 | | 4 1 | 3 1 | 3 | | -0.086571 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.473428 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.226344 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.226357 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.491968 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | -0.263451 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | -0.263450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8496 Printed all single excitations greater than 0.024066 Printed all double excitations greater than 0.198547 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= 0.546432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295416 8.038682 2 0.409767 11.150331 3 0.546432 14.869185 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -6.905300356888549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0590 % Double Excitation Contribution : 14.9410 % ||T1||/||T2|| : 2.3860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.917117 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.092992 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.156828 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.143934 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.119202 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 126 | -0.144407 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.110933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.184455 Printed all double excitations greater than 0.077307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4591 % Double Excitation Contribution : 96.5409 % ||T1||/||T2|| : 0.1893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.151285 | | 4 1 | 2 1 | 2 | | -0.061515 | | 4 1 | 3 1 | 3 | | 0.088490 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.290467 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.367817 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.197943 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.367817 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.419626 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.201966 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.201966 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 34 | 0.197943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8518 Printed all single excitations greater than 0.037197 Printed all double excitations greater than 0.196510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4480 % Double Excitation Contribution : 98.5520 % ||T1||/||T2|| : 0.1212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.029982 | | 4 1 | 2 1 | 2 | | 0.077739 | | 4 1 | 3 1 | 3 | | -0.086571 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.473428 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.226344 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.226357 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.491968 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | -0.263451 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | -0.263450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8496 Printed all single excitations greater than 0.024066 Printed all double excitations greater than 0.198547 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= 0.409767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295416 8.038682 2 0.409767 11.150331 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.041965704948568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0590 % Double Excitation Contribution : 14.9410 % ||T1||/||T2|| : 2.3860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.917117 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.092992 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.156828 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.143934 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.119202 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 126 | -0.144407 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.110933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.184455 Printed all double excitations greater than 0.077307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4591 % Double Excitation Contribution : 96.5409 % ||T1||/||T2|| : 0.1893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.151285 | | 4 1 | 2 1 | 2 | | -0.061515 | | 4 1 | 3 1 | 3 | | 0.088490 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.290467 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.367817 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.197943 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.367817 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.419626 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.201966 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.201966 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 34 | 0.197943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8518 Printed all single excitations greater than 0.037197 Printed all double excitations greater than 0.196510 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295416 8.038682 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.156316701678664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0590 % Double Excitation Contribution : 14.9410 % ||T1||/||T2|| : 2.3860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.917117 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.092992 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.156828 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.143934 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.119202 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 126 | -0.144407 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.110933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.184455 Printed all double excitations greater than 0.077307 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.528245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2978239148 8.1042009728 2 0.3961637267 10.7801633773 3 0.5282452934 14.3742856365 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.153908935622314 @@ 4 2 -7.055569123731448 @@ 4 3 -6.923487557006713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8460 % Double Excitation Contribution (+/-): 0.0000 % / 3.1540 % ||T1||/||T2|| : 5.5413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.979158 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.086480 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.078228 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.064622 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 126 | 0.078191 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.196821 Printed all double excitations greater than 0.035519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.291113 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.375948 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.203177 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.375948 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.446581 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.221820 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | 0.208111 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.221820 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.203177 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | 0.208111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9135 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 : 14.3743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3793 % Double Excitation Contribution (+/-): 0.0000 % / 99.6207 % ||T1||/||T2|| : 0.0617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.024891 | | 4 1 | 2 1 | 2 | | 0.048977 | | 4 1 | 3 1 | 3 | | -0.027697 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.512226 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.218559 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.375090 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.512226 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.218559 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.375090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.012318 Printed all double excitations greater than 0.199620 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= 0.528245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297824 8.104201 2 0.396164 10.780163 3 0.528245 14.374286 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -6.923487557006713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8460 % Double Excitation Contribution (+/-): 0.0000 % / 3.1540 % ||T1||/||T2|| : 5.5413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.979158 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.086480 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.078228 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.064622 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 126 | 0.078191 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.196821 Printed all double excitations greater than 0.035519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.291113 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.375948 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.203177 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.375948 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.446581 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.221820 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | 0.208111 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.221820 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.203177 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | 0.208111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9135 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 : 14.3743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3793 % Double Excitation Contribution (+/-): 0.0000 % / 99.6207 % ||T1||/||T2|| : 0.0617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.024891 | | 4 1 | 2 1 | 2 | | 0.048977 | | 4 1 | 3 1 | 3 | | -0.027697 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.512226 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.218559 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.375090 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.512226 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.218559 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.375090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.012318 Printed all double excitations greater than 0.199620 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= 0.396164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297824 8.104201 2 0.396164 10.780163 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.055569123731448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8460 % Double Excitation Contribution (+/-): 0.0000 % / 3.1540 % ||T1||/||T2|| : 5.5413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.979158 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.086480 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.078228 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.064622 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 126 | 0.078191 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.196821 Printed all double excitations greater than 0.035519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.291113 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.375948 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.203177 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.375948 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.446581 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.221820 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | 0.208111 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.221820 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.203177 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | 0.208111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9135 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= 0.297824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297824 8.104201 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.153908935622314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8460 % Double Excitation Contribution (+/-): 0.0000 % / 3.1540 % ||T1||/||T2|| : 5.5413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.979158 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.086480 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.078228 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.064622 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 126 | 0.078191 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.196821 Printed all double excitations greater than 0.035519 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.4113360071 Total MP2 energy: -7.4404346389 Total CC2 energy: -7.4405096073 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0875067 | 2.38118 | 19205.493 | 97.09 | | ^1A1 | 2 | 0.2140120 | 5.82356 | 46970.198 | 96.03 | | ^1A1 | 3 | 0.2196834 | 5.97789 | 48214.926 | 95.06 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0618331 | 1.68257 | 13570.807 | 99.63 | | ^3A1 | 2 | 0.1878413 | 5.11142 | 41226.400 | 99.19 | | ^3A1 | 3 | 0.2190919 | 5.96179 | 48085.111 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1418904 | 3.86103 | 31141.340 | 95.50 | | ^1B1 | 2 | 0.2303861 | 6.26912 | 50563.901 | 95.26 | | ^1B1 | 3 | 0.3155867 | 8.58755 | 69263.270 | 95.71 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1057776 | 2.87835 | 23215.492 | 99.59 | | ^3B1 | 2 | 0.2203699 | 5.99657 | 48365.597 | 98.83 | | ^3B1 | 3 | 0.2978268 | 8.10428 | 65365.429 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1418904 | 3.86103 | 31141.340 | 95.50 | | ^1B2 | 2 | 0.2303861 | 6.26912 | 50563.901 | 95.26 | | ^1B2 | 3 | 0.3155867 | 8.58755 | 69263.270 | 95.71 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1057776 | 2.87835 | 23215.492 | 99.59 | | ^3B2 | 2 | 0.2203699 | 5.99657 | 48365.597 | 98.83 | | ^3B2 | 3 | 0.2978268 | 8.10428 | 65365.429 | 99.19 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3071879 | 8.35901 | 67419.958 | 94.89 | | ^1A2 | 2 | 0.6345552 | 17.26712 | 139268.764 | 0.13 | | ^1A2 | 3 | 0.7107273 | 19.33987 | 155986.604 | 36.76 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3074822 | 8.36702 | 67484.545 | 99.20 | | ^3A2 | 2 | 0.6341386 | 17.25579 | 139177.324 | 0.00 | | ^3A2 | 3 | 0.7159436 | 19.48182 | 157131.460 | 49.53 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.3530029411 2 ^1A1 -7.2264976370 3 ^1A1 -7.2208262388 1 ^3A1 -7.3786764610 2 ^3A1 -7.2526683057 3 ^3A1 -7.2214177207 1 ^1B1 -7.2986192196 2 ^1B1 -7.2101235188 3 ^1B1 -7.1249229237 1 ^3B1 -7.3347320419 2 ^3B1 -7.2201397303 3 ^3B1 -7.1426827977 1 ^1B2 -7.2986192196 2 ^1B2 -7.2101235188 3 ^1B2 -7.1249229237 1 ^3B2 -7.3347320419 2 ^3B2 -7.2201397303 3 ^3B2 -7.1426827977 1 ^1A2 -7.1333216743 2 ^1A2 -6.8059544241 3 ^1A2 -6.7297823359 1 ^3A2 -7.1330273941 2 ^3A2 -6.8063710545 3 ^3A2 -6.7245659904 Total SCF energy: -7.4113360071 Total RSTAR energy: -7.4405096073 Total CCSD energy: -7.4517328482 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0801960 | 2.18224 | 17600.984 | 89.47 | | ^1A1 | 2 | 0.2053186 | 5.58700 | 45062.214 | 88.13 | | ^1A1 | 3 | 0.2133070 | 5.80438 | 46815.483 | 89.09 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0635726 | 1.72990 | 13952.581 | 98.94 | | ^3A1 | 2 | 0.1834852 | 4.99289 | 40270.343 | 97.35 | | ^3A1 | 3 | 0.2126223 | 5.78575 | 46665.190 | 96.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1318832 | 3.58872 | 28945.016 | 86.83 | | ^1B1 | 2 | 0.2238187 | 6.09042 | 49122.535 | 87.96 | | ^1B1 | 3 | 0.3042678 | 8.27955 | 66779.073 | 86.83 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1046771 | 2.84841 | 22973.975 | 98.18 | | ^3B1 | 2 | 0.2145220 | 5.83744 | 47082.129 | 96.89 | | ^3B1 | 3 | 0.2898873 | 7.88823 | 63622.899 | 96.95 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1318832 | 3.58872 | 28945.016 | 86.83 | | ^1B2 | 2 | 0.2238187 | 6.09042 | 49122.535 | 87.96 | | ^1B2 | 3 | 0.3042678 | 8.27955 | 66779.073 | 86.83 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1046771 | 2.84841 | 22973.975 | 98.18 | | ^3B2 | 2 | 0.2145220 | 5.83744 | 47082.129 | 96.89 | | ^3B2 | 3 | 0.2898873 | 7.88823 | 63622.899 | 96.95 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2954161 | 8.03868 | 64836.349 | 85.06 | | ^1A2 | 2 | 0.4097671 | 11.15033 | 89933.492 | 3.46 | | ^1A2 | 3 | 0.5464325 | 14.86918 | 119928.068 | 1.45 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2978239 | 8.10420 | 65364.793 | 96.85 | | ^3A2 | 2 | 0.3961637 | 10.78016 | 86947.887 | 0.00 | | ^3A2 | 3 | 0.5282453 | 14.37429 | 115936.439 | 0.38 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.3715368629 2 ^1A1 -7.2464142932 3 ^1A1 -7.2384258116 1 ^3A1 -7.3881602097 2 ^3A1 -7.2682476636 3 ^3A1 -7.2391105944 1 ^1B1 -7.3198496488 2 ^1B1 -7.2279141069 3 ^1B1 -7.1474650007 1 ^3B1 -7.3470557149 2 ^3B1 -7.2372108808 3 ^3B1 -7.1618455890 1 ^1B2 -7.3198496488 2 ^1B2 -7.2279141069 3 ^1B2 -7.1474650007 1 ^3B2 -7.3470557149 2 ^3B2 -7.2372108808 3 ^3B2 -7.1618455890 1 ^1A2 -7.1563167013 2 ^1A2 -7.0419657049 3 ^1A2 -6.9053003569 1 ^3A2 -7.1539089361 2 ^3A2 -7.0555691237 3 ^3A2 -6.9234875570 Total SCF energy: -7.4113360071 Total RSTAR energy: -7.4517328482 Total CC3 energy: -7.4517328504 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0801960 | 2.18224 | 17600.985 | 89.47 | | ^1A1 | 2 | 0.2053186 | 5.58700 | 45062.214 | 88.13 | | ^1A1 | 3 | 0.2133070 | 5.80438 | 46815.483 | 89.09 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0635726 | 1.72990 | 13952.582 | 98.94 | | ^3A1 | 2 | 0.1834852 | 4.99289 | 40270.343 | 97.35 | | ^3A1 | 3 | 0.2126223 | 5.78575 | 46665.191 | 96.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1318832 | 3.58872 | 28945.017 | 86.83 | | ^1B1 | 2 | 0.2238187 | 6.09042 | 49122.536 | 87.96 | | ^1B1 | 3 | 0.3042678 | 8.27955 | 66779.073 | 86.83 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1046771 | 2.84841 | 22973.976 | 98.18 | | ^3B1 | 2 | 0.2145220 | 5.83744 | 47082.130 | 96.89 | | ^3B1 | 3 | 0.2898873 | 7.88823 | 63622.899 | 96.95 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1318832 | 3.58872 | 28945.017 | 86.83 | | ^1B2 | 2 | 0.2238187 | 6.09042 | 49122.536 | 87.96 | | ^1B2 | 3 | 0.3042678 | 8.27955 | 66779.073 | 86.83 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1046771 | 2.84841 | 22973.976 | 98.18 | | ^3B2 | 2 | 0.2145220 | 5.83744 | 47082.130 | 96.89 | | ^3B2 | 3 | 0.2898873 | 7.88823 | 63622.899 | 96.95 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2954161 | 8.03868 | 64836.350 | 85.06 | | ^1A2 | 2 | 0.4097671 | 11.15033 | 89933.492 | 3.46 | | ^1A2 | 3 | 0.5464325 | 14.86918 | 119928.069 | 1.45 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2978239 | 8.10420 | 65364.793 | 96.85 | | ^3A2 | 2 | 0.3961637 | 10.78016 | 86947.887 | 0.00 | | ^3A2 | 3 | 0.5282453 | 14.37429 | 115936.440 | 0.38 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.3715368628 2 ^1A1 -7.2464142931 3 ^1A1 -7.2384258118 1 ^3A1 -7.3881602097 2 ^3A1 -7.2682476635 3 ^3A1 -7.2391105940 1 ^1B1 -7.3198496493 2 ^1B1 -7.2279141073 3 ^1B1 -7.1474650011 1 ^3B1 -7.3470557146 2 ^3B1 -7.2372108801 3 ^3B1 -7.1618455885 1 ^1B2 -7.3198496493 2 ^1B2 -7.2279141073 3 ^1B2 -7.1474650011 1 ^3B2 -7.3470557146 2 ^3B2 -7.2372108801 3 ^3B2 -7.1618455885 1 ^1A2 -7.1563167017 2 ^1A2 -7.0419657049 3 ^1A2 -6.9053003569 1 ^3A2 -7.1539089356 2 ^3A2 -7.0555691237 3 ^3A2 -6.9234875570 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 286.090 45.596 Date and time (Linux) : Wed Oct 9 17:25:33 2019 Host name : nazare062.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 47 seconds Total wall time used in DALTON: 45.72 seconds Date and time (Linux) : Wed Oct 9 17:25:33 2019 Host name : nazare062.cluster