************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:25:19 2019 Host name : nazare072.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 1.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.17584557 Isotope 1 1 : 0.00000000 0.00000000 1.22415443 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] H 1 1.0000 17 15 [5s2p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 4.0000 65 50 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.1758455750 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2241544250 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.483673 0.000000 1.000000 0.000000 IC 0.483673 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1044877.94 MHz ( 34.853377 cm-1) @ Nuclear repulsion energy : 2.142857142857 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 24 11 11 4 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 H s 36 18 H s 37 19 H s 38 20 H pz 41 21 H pz 44 22 H dxx 45 23 H dyy 48 24 H dzz 50 Symmetry B1 ( 2) 25 Li px 5 26 Li px 8 27 Li px 11 28 Li dxz 16 29 Li dxz 22 30 Li fxxx 26 31 Li fxyy 29 32 Li fxzz 31 33 H px 39 34 H px 42 35 H dxz 47 Symmetry B2 ( 3) 36 Li py 6 37 Li py 9 38 Li py 12 39 Li dyz 18 40 Li dyz 24 41 Li fxxy 27 42 Li fyyy 32 43 Li fyzz 34 44 H py 40 45 H py 43 46 H dyz 49 Symmetry A2 ( 4) 47 Li dxy 15 48 Li dxy 21 49 Li fxyz 30 50 H dxy 46 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.69661770 1.77062547 5.90617082 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 190386 ( 23.4% ) HERMIT - Megabytes written: 2.185 Time used in TWOINT is 0.24 seconds Total CPU time used in HERMIT: 0.26 seconds Total wall time used in HERMIT: 0.07 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.570353 -0.508791 -0.154799 -0.070057 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:25:19 2019 Host name : nazare072.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -7.61539417326 1.18D+00 -7.62D+00 2 0 0 0 Virial theorem: -V/T = 1.844541 @ MULPOP Li 0.45; H -0.45; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.66927209938 2.26D-01 -5.39D-02 2 0 0 0 Virial theorem: -V/T = 1.886301 @ MULPOP Li -0.18; H 0.18; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.67637585204 6.78D-02 -7.10D-03 2 0 0 0 Virial theorem: -V/T = 1.891018 @ MULPOP Li -0.32; H 0.32; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.67819195205 2.64D-02 -1.82D-03 2 0 0 0 Virial theorem: -V/T = 1.892489 @ MULPOP Li -0.32; H 0.32; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.67865846661 5.99D-03 -4.67D-04 2 0 0 0 Virial theorem: -V/T = 1.893013 @ MULPOP Li -0.30; H 0.30; ----------------------------------------------------------------------------- @ 6 -7.67868913293 9.25D-04 -3.07D-05 2 0 0 0 Virial theorem: -V/T = 1.893083 @ MULPOP Li -0.30; H 0.30; ----------------------------------------------------------------------------- @ 7 -7.67868975732 8.71D-05 -6.24D-07 2 0 0 0 Virial theorem: -V/T = 1.893101 @ MULPOP Li -0.30; H 0.30; ----------------------------------------------------------------------------- @ 8 -7.67868975991 9.35D-06 -2.58D-09 2 0 0 0 Virial theorem: -V/T = 1.893101 @ MULPOP Li -0.30; H 0.30; ----------------------------------------------------------------------------- @ 9 -7.67868975993 1.08D-06 -2.11D-11 2 0 0 0 Virial theorem: -V/T = 1.893101 @ MULPOP Li -0.30; H 0.30; ----------------------------------------------------------------------------- @ 10 -7.67868975993 3.73D-07 -3.82D-13 2 0 0 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -7.678689759928 3.73D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.51565283 -0.30583260 0.00541362 0.06275367 0.10618487 0.21154577 0.23583599 0.23980452 0.37852504 0.56696838 0.64956234 0.73335662 0.75229888 0.78682627 1.08049452 1.30763384 1.82160905 2.06488349 2.49811384 3.70803873 4.68445646 4.83058681 2 B1 0.03697756 0.12616849 0.23564964 0.36993742 0.70901015 0.74697973 0.76774222 0.93431245 1.75891538 3.72876648 4.65726693 3 B2 0.03697756 0.12616849 0.23564964 0.36993742 0.70901015 0.74697973 0.76774222 0.93431245 1.75891538 3.72876648 4.65726693 4 A2 0.23583599 0.73335662 0.78682627 3.70803873 E(LUMO) : 0.00541362 au (symmetry 1) - E(HOMO) : -0.30583260 au (symmetry 1) ------------------------------------------ gap : 0.31124622 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.172 0.025 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.678689759928 @ Nuclear repulsion: 2.142857142857 @ Electronic energy: -9.821546902785 @ Final gradient norm: 0.000000373168 Date and time (Linux) : Wed Oct 9 17:25:19 2019 Host name : nazare072.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 1.0069 0.0482 -0.0554 0.0128 -0.1629 -0.0103 0.0000 2 Li :s 0.0981 1.7416 -0.1109 0.1367 -1.5224 -0.0906 0.0000 3 Li :s -0.0335 -0.3689 0.1792 3.3294 -0.1463 1.4823 -0.0000 4 Li :s -0.0495 -0.8141 1.2641 -1.0223 3.3010 0.5442 -0.0000 5 Li :pz -0.0083 1.5261 -0.2513 0.8083 1.7370 0.1288 0.0000 6 Li :pz 0.0075 -0.6510 0.1194 1.3325 -0.2069 -0.2337 -0.0000 7 Li :pz 0.0029 -0.5930 -0.4423 -1.7843 -1.0701 0.2722 -0.0000 8 Li :dxx 0.0000 -0.0224 0.0125 0.0686 -0.0698 0.2894 0.1258 9 Li :dyy 0.0000 -0.0224 0.0125 0.0686 -0.0698 0.2894 -0.1258 10 Li :dzz 0.0013 0.0208 0.0115 0.0463 0.0172 0.0347 -0.0000 11 Li :dxx -0.0023 -0.0359 -0.1126 -0.1458 -0.3654 -0.4749 -0.5844 12 Li :dyy -0.0023 -0.0359 -0.1126 -0.1458 -0.3654 -0.4749 0.5844 13 Li :dzz -0.0008 -0.0226 -0.0337 0.2458 -0.5361 0.7260 -0.0000 14 Li :fxxz 0.0015 -0.0085 0.0039 0.0538 -0.0483 0.1804 0.0253 15 Li :fyyz 0.0015 -0.0085 0.0039 0.0538 -0.0483 0.1804 -0.0253 16 Li :fzzz 0.0012 -0.0000 0.0055 0.0765 -0.0474 0.1634 -0.0000 17 H :s 0.1727 0.9467 -0.1515 0.0671 0.1065 0.3171 -0.0000 18 H :s -0.0790 -0.2475 -0.0160 0.4589 -0.6566 0.5579 -0.0000 19 H :s -0.0891 -0.3685 -0.3484 -3.6795 0.2606 -3.5329 0.0000 20 H :pz -0.0128 -0.0101 0.0053 0.0023 0.0049 -0.0014 -0.0000 21 H :pz 0.0025 -0.0267 0.0228 -0.0800 0.1656 -0.1794 0.0000 22 H :dxx -0.0017 0.0050 0.0016 -0.0115 0.0104 0.0099 -0.0057 23 H :dyy -0.0017 0.0050 0.0016 -0.0115 0.0104 0.0099 0.0057 24 H :dzz 0.0019 0.0105 -0.0042 -0.0107 -0.0068 0.0173 0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0942 -0.3463 0.2066 0.1030 0.0000 2 Li :s 0.6755 -0.7073 0.7959 0.6794 0.0000 3 Li :s -11.9345 1.5135 -20.3944 -5.0721 -0.0000 4 Li :s 0.3084 2.6520 -0.2494 -0.0667 -0.0000 5 Li :pz -0.0659 2.1991 -4.9695 -4.0891 0.0000 6 Li :pz -4.5661 -0.8907 -1.9629 0.5244 -0.0000 7 Li :pz 1.1623 -0.9717 2.5115 1.9502 0.0000 8 Li :dxx -0.2693 -0.1702 -0.7091 0.6505 0.6238 9 Li :dyy -0.2693 -0.1702 -0.7091 0.6505 -0.6238 10 Li :dzz -0.1440 0.1460 -0.2583 -0.3300 -0.0000 11 Li :dxx 0.6129 -0.8915 1.1583 -0.0273 -0.3997 12 Li :dyy 0.6129 -0.8915 1.1583 -0.0273 0.3997 13 Li :dzz -0.8195 -1.1639 -0.8635 0.4163 -0.0000 14 Li :fxxz -0.2260 -0.1691 -0.6720 0.1462 -0.2605 15 Li :fyyz -0.2260 -0.1691 -0.6720 0.1462 0.2605 16 Li :fzzz -0.2690 -0.1620 -0.6564 0.2236 0.0000 17 H :s 0.8569 0.4328 0.4810 -0.1079 -0.0000 18 H :s -1.7792 -1.7959 -3.3583 0.0898 -0.0000 19 H :s 12.9617 1.3399 24.4978 3.2254 0.0000 20 H :pz -0.0268 0.0126 -0.0296 0.0023 -0.0000 21 H :pz 0.1900 0.3995 0.4307 -0.3828 0.0000 22 H :dxx 0.0379 0.0315 0.0530 0.0485 0.0012 23 H :dyy 0.0379 0.0315 0.0530 0.0485 -0.0012 24 H :dzz 0.0483 -0.0104 0.0739 0.0757 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.4181 -0.4996 0.4664 -3.4442 2.6824 1.6905 0.0000 2 Li :px -0.5235 -1.4882 -0.3982 3.9682 -1.4531 -0.8602 -0.0000 3 Li :px 0.9871 1.3168 -0.1191 0.5575 -1.0158 -0.6555 -0.0000 4 Li :dxz 0.0321 -0.0442 0.4414 0.1225 1.8032 0.0954 0.0000 5 Li :dxz -0.0969 0.2012 -1.2102 0.0179 -0.9798 0.1145 -0.0000 6 Li :fxxx 0.0149 0.0606 -0.0334 -0.1958 -0.0822 -0.2017 0.2041 7 Li :fxyy 0.0149 0.0606 -0.0334 -0.1958 -0.0822 -0.2017 -0.6124 8 Li :fxzz 0.0202 0.0480 0.0768 -0.1905 0.1222 0.6664 -0.0000 9 H :px 0.0038 -0.0065 0.0108 -0.0097 0.0640 0.0375 -0.0000 10 H :px -0.0119 0.0221 -0.2552 -0.0694 -0.5739 -0.4579 -0.0000 11 H :dxz -0.0002 -0.0017 0.0132 0.0071 0.0167 -0.0029 0.0000 Orbital 8 9 10 1 Li :px -5.3139 12.1899 3.2811 2 Li :px 1.2623 -6.4661 -1.3056 3 Li :px 2.4727 -4.6509 -1.3747 4 Li :dxz 0.1747 2.0084 0.0339 5 Li :dxz -0.0551 -0.5677 -0.0746 6 Li :fxxx 0.4226 -0.2780 -0.1442 7 Li :fxyy 0.4226 -0.2780 -0.1442 8 Li :fxzz 0.4676 0.2533 -0.2516 9 H :px 0.0134 0.1019 -0.5405 10 H :px -0.1463 -3.1349 0.1562 11 H :dxz -0.0215 0.0891 1.0316 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.4181 -0.4996 0.4664 -3.4442 2.6824 1.6905 -0.0000 2 Li :py -0.5235 -1.4882 -0.3982 3.9682 -1.4531 -0.8602 0.0000 3 Li :py 0.9871 1.3168 -0.1191 0.5575 -1.0158 -0.6555 0.0000 4 Li :dyz 0.0321 -0.0442 0.4414 0.1225 1.8032 0.0954 -0.0000 5 Li :dyz -0.0969 0.2012 -1.2102 0.0179 -0.9798 0.1145 0.0000 6 Li :fxxy 0.0149 0.0606 -0.0334 -0.1958 -0.0822 -0.2017 -0.6124 7 Li :fyyy 0.0149 0.0606 -0.0334 -0.1958 -0.0822 -0.2017 0.2041 8 Li :fyzz 0.0202 0.0480 0.0768 -0.1905 0.1222 0.6664 0.0000 9 H :py 0.0038 -0.0065 0.0108 -0.0097 0.0640 0.0375 -0.0000 10 H :py -0.0119 0.0221 -0.2552 -0.0694 -0.5739 -0.4579 -0.0000 11 H :dyz -0.0002 -0.0017 0.0132 0.0071 0.0167 -0.0029 -0.0000 Orbital 8 9 10 1 Li :py -5.3139 12.1899 3.2811 2 Li :py 1.2623 -6.4661 -1.3056 3 Li :py 2.4727 -4.6509 -1.3747 4 Li :dyz 0.1747 2.0084 0.0339 5 Li :dyz -0.0551 -0.5677 -0.0746 6 Li :fxxy 0.4226 -0.2780 -0.1442 7 Li :fyyy 0.4226 -0.2780 -0.1442 8 Li :fyzz 0.4676 0.2533 -0.2516 9 H :py 0.0134 0.1019 -0.5405 10 H :py -0.1463 -3.1349 0.1562 11 H :dyz -0.0215 0.0891 1.0316 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2517 -1.2475 -0.7600 -0.3606 2 Li :dxy 1.1688 0.7993 0.4281 0.1703 3 Li :fxyz -0.0506 0.5210 -0.8596 -0.2118 4 H :dxy 0.0114 -0.0024 0.0336 1.0640 Total CPU time used in SIRIUS : 0.23 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:25:19 2019 Host name : nazare072.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.5157 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 : -7.7081461096739261 Iter. 1: Coupled cluster CC2 energy : -7.7081444579587641 Iter. 2: Coupled cluster CC2 energy : -7.7082069295570905 Iter. 3: Coupled cluster CC2 energy : -7.7082097552929847 Iter. 4: Coupled cluster CC2 energy : -7.7082085972619598 Iter. 5: Coupled cluster CC2 energy : -7.7082092182146242 Iter. 6: Coupled cluster CC2 energy : -7.7082092110842639 CC2 energy converged to within 0.10D-07 is -7.708209211084 Final 2-norm of the CC vector function: 5.38032744D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.6786897599 Total MP2 energy: -7.7081461097 Total CC2 energy: -7.7082092111 +--------------------------------------------+ ! 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 0.1249237027 3.3993468720 2 0.2341908745 6.3726578657 3 0.2493466790 6.7850682833 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.583285508352853 @@ 1 2 -7.474018336539213 @@ 1 3 -7.458862532099346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7907 % Double Excitation Contribution : 3.2093 % ||T1||/||T2|| : 5.4917 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 | | 0.866207 | | 1 1 | 2 1 | 2 | | -0.220812 | | 1 1 | 3 1 | 3 | | -0.375808 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066681 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085587 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.068064 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.062764 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.053488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196765 Printed all double excitations greater than 0.035829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8058 % Double Excitation Contribution : 4.1942 % ||T1||/||T2|| : 4.7794 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 | | 0.914802 | | 1 1 | 3 1 | 3 | | -0.285151 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.056788 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.097523 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.050752 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.060047 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.103162 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.046319 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.054938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195761 Printed all double excitations greater than 0.040959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7389 % Double Excitation Contribution : 4.2611 % ||T1||/||T2|| : 4.7401 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 | | 0.437217 | | 1 1 | 3 1 | 3 | | 0.826392 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.052631 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.044017 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.080453 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.050417 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.076454 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.064007 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.072709 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.056608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.195693 Printed all double excitations greater than 0.041285 -------------------------- 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 0.1035766883 2.8184650594 2 0.2090079265 5.6873949922 3 0.2492627112 6.7827834036 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.604632522825510 @@ 1 2 -7.499201284537416 @@ 1 3 -7.458946499886734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5538 % Double Excitation Contribution (+/-): 0.0000 % / 0.4462 % ||T1||/||T2|| : 14.9369 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 | | 0.818976 | | 1 1 | 2 1 | 2 | | -0.360917 | | 1 1 | 3 1 | 3 | | -0.310926 | | 1 1 | 6 1 | 6 | | -0.203341 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.022573 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026081 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.027235 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.016424 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.026455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199553 Printed all double excitations greater than 0.013360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2371 % Double Excitation Contribution (+/-): 0.0000 % / 0.7629 % ||T1||/||T2|| : 11.4049 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 | | 0.313421 | | 1 1 | 2 1 | 2 | | 0.774142 | | 1 1 | 3 1 | 3 | | -0.367166 | | 1 1 | 6 1 | 6 | | 0.342213 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047996 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.018238 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.022567 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.022792 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.029674 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.017790 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.025109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199236 Printed all double excitations greater than 0.017469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9469 % Double Excitation Contribution (+/-): 0.0000 % / 1.0531 % ||T1||/||T2|| : 9.6933 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 | | 0.454456 | | 1 1 | 3 1 | 3 | | 0.836941 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040005 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.027870 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024874 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031249 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040490 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032266 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.036019 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.027529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.198944 Printed all double excitations greater than 0.020524 ******************************************************************************* -------------------------- 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 0.1703885576 4.6365085066 2 0.2576485356 7.0109732930 3 0.3389065218 9.2221155751 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.537820653457297 @@ 2 2 -7.450560675497022 @@ 2 3 -7.369302689314858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6328 % Double Excitation Contribution : 4.3672 % ||T1||/||T2|| : 4.6795 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 | | 0.783370 | | 2 1 | 2 1 | 2 | | -0.557899 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074305 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080769 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068401 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.072084 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.054744 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.049287 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044766 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195584 Printed all double excitations greater than 0.041796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5135 % Double Excitation Contribution : 4.4865 % ||T1||/||T2|| : 4.6140 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 | | 0.575647 | | 2 1 | 2 1 | 2 | | 0.754279 | | 2 1 | 4 1 | 4 | | 0.225027 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060512 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078172 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.045326 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.069198 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.060467 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.065564 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.061896 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.063880 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.055180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.195462 Printed all double excitations greater than 0.042363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8916 % Double Excitation Contribution : 4.1084 % ||T1||/||T2|| : 4.8312 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 | | 0.966959 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.063867 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.086877 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065608 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.100361 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.050478 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.064099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.195849 Printed all double excitations greater than 0.040538 ******************************************************************************* -------------------------- 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 0.1416305704 3.8539638658 2 0.2468545091 6.7172528922 3 0.3226225834 8.7790070707 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.566578640729606 @@ 2 2 -7.461354701943229 @@ 2 3 -7.385586627720837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5232 % Double Excitation Contribution (+/-): 0.0000 % / 0.4768 % ||T1||/||T2|| : 14.4483 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 | | 0.663222 | | 2 1 | 2 1 | 2 | | -0.649499 | | 2 1 | 3 1 | 3 | | -0.256986 | | 2 1 | 4 1 | 4 | | -0.237314 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.019811 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025607 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.019868 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.026123 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.013825 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.019595 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016043 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.014003 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.017019 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.015461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199523 Printed all double excitations greater than 0.013809 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8979 % Double Excitation Contribution (+/-): 0.0000 % / 1.1021 % ||T1||/||T2|| : 9.4729 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 | | 0.734035 | | 2 1 | 2 1 | 2 | | 0.592693 | | 2 1 | 4 1 | 4 | | 0.248510 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036121 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043857 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032789 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.043289 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.021345 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027935 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022496 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.027128 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.023445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2059 % Double Excitation Contribution (+/-): 0.0000 % / 0.7941 % ||T1||/||T2|| : 11.1774 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 | | -0.332414 | | 2 1 | 3 1 | 3 | | 0.926332 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.019450 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.019989 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.033869 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036386 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.030027 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.033326 | | 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 51 | -0.018385 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.027921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.017822 ******************************************************************************* -------------------------- 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 0.1703885576 4.6365085066 2 0.2576485356 7.0109732930 3 0.3389065218 9.2221155751 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.537820653457297 @@ 3 2 -7.450560675497021 @@ 3 3 -7.369302689314861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6328 % Double Excitation Contribution : 4.3672 % ||T1||/||T2|| : 4.6795 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 | | 0.783370 | | 3 1 | 2 1 | 2 | | -0.557899 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074305 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080769 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068401 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.072084 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.054744 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.049287 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044766 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195584 Printed all double excitations greater than 0.041796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5135 % Double Excitation Contribution : 4.4865 % ||T1||/||T2|| : 4.6140 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 | | 0.575647 | | 3 1 | 2 1 | 2 | | 0.754279 | | 3 1 | 4 1 | 4 | | 0.225027 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060512 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078172 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.045326 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.069198 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.060467 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.065564 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.061896 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.063880 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.055180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.195462 Printed all double excitations greater than 0.042363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8916 % Double Excitation Contribution : 4.1084 % ||T1||/||T2|| : 4.8312 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 | | 0.966959 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.063867 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.086877 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065608 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.100361 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.050478 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.064099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.195849 Printed all double excitations greater than 0.040538 ******************************************************************************* -------------------------- 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 0.1416305704 3.8539638658 2 0.2468545091 6.7172528922 3 0.3226225834 8.7790070707 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.566578640729605 @@ 3 2 -7.461354701943229 @@ 3 3 -7.385586627720836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5232 % Double Excitation Contribution (+/-): 0.0000 % / 0.4768 % ||T1||/||T2|| : 14.4483 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 | | 0.663222 | | 3 1 | 2 1 | 2 | | -0.649499 | | 3 1 | 3 1 | 3 | | -0.256986 | | 3 1 | 4 1 | 4 | | -0.237314 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.019811 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025607 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.019868 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.026123 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.013825 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.019595 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016043 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.014003 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.017019 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.015461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199523 Printed all double excitations greater than 0.013809 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8979 % Double Excitation Contribution (+/-): 0.0000 % / 1.1021 % ||T1||/||T2|| : 9.4729 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 | | 0.734035 | | 3 1 | 2 1 | 2 | | 0.592693 | | 3 1 | 4 1 | 4 | | 0.248510 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036121 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043857 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032789 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.043289 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.021345 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027935 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022496 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.027128 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.023445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2059 % Double Excitation Contribution (+/-): 0.0000 % / 0.7941 % ||T1||/||T2|| : 11.1774 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 | | -0.332414 | | 3 1 | 3 1 | 3 | | 0.926332 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.019450 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.019989 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.033869 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036386 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.030027 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.033326 | | 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 51 | -0.018385 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.027921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.017822 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3325719851 9.0497440653 2 0.6858492015 18.6629061324 3 0.7568412739 20.5946986908 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.375637225936342 @@ 4 2 -7.022360009572362 @@ 4 3 -6.951367937156910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3488 % Double Excitation Contribution : 4.6512 % ||T1||/||T2|| : 4.5277 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 | | 0.972569 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.082076 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.091224 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.083828 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.085423 | | 4 1 1 1 | 3 2 1 1 | 3 2 | 128 | 0.047674 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.065112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.195293 Printed all double excitations greater than 0.043133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0660 % Double Excitation Contribution : 99.9340 % ||T1||/||T2|| : 0.0257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.024935 | | 4 1 | 3 1 | 3 | | 0.005941 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.005140 Printed all double excitations greater than 0.199934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3992 % Double Excitation Contribution : 20.6008 % ||T1||/||T2|| : 1.9632 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 | | 0.719020 | | 4 1 | 3 1 | 3 | | 0.518670 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.260300 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.260311 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.133875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.178212 Printed all double excitations greater than 0.090776 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.214 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3330677130 9.0632335075 2 0.6856203063 18.6566775763 3 0.7569456219 20.5975381436 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.375141498044137 @@ 4 2 -7.022588904805268 @@ 4 3 -6.951263589181475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1951 % Double Excitation Contribution (+/-): 0.0000 % / 0.8049 % ||T1||/||T2|| : 11.1013 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 | | 0.990712 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.034046 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.040920 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.033566 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.041146 | | 4 1 1 1 | 3 2 1 1 | 3 2 | (-) 128 | -0.020264 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.032360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199193 Printed all double excitations greater than 0.017943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 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 : 20.5975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6083 % Double Excitation Contribution (+/-): 0.0000 % / 1.3917 % ||T1||/||T2|| : 8.4176 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 | | -0.717454 | | 4 1 | 3 1 | 3 | | -0.681392 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058906 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.058912 | | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.029708 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.025934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023594 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 : -7.7082092110842639 Iter. 1: Coupled cluster CCSD energy : -7.7142927835836694 Iter. 2: Coupled cluster CCSD energy : -7.7176288777093722 Iter. 3: Coupled cluster CCSD energy : -7.7177543148183245 Iter. 4: Coupled cluster CCSD energy : -7.7178303611499395 Iter. 5: Coupled cluster CCSD energy : -7.7178342685417638 Iter. 6: Coupled cluster CCSD energy : -7.7178381035063790 Iter. 7: Coupled cluster CCSD energy : -7.7178430227580046 Iter. 8: Coupled cluster CCSD energy : -7.7178436066510034 Iter. 9: Coupled cluster CCSD energy : -7.7178433911179178 Iter. 10: Coupled cluster CCSD energy : -7.7178432989352199 Iter. 11: Coupled cluster CCSD energy : -7.7178432640988728 Iter. 12: Coupled cluster CCSD energy : -7.7178432889963320 Iter. 13: Coupled cluster CCSD energy : -7.7178432963896482 CCSD energy converged to within 0.10D-07 is -7.717843296390 Final 2-norm of the CC vector function: 1.85487926D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.6786897599 Total RSTAR energy: -7.7082092111 Total CCSD energy: -7.7178432964 +--------------------------------------------+ ! 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 0.1167295739 3.1763732840 2 0.2254673257 6.1352780271 3 0.2438589852 6.6357405398 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.601113722493187 @@ 1 2 -7.492375970664530 @@ 1 3 -7.473984311173762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9487 % Double Excitation Contribution : 9.0513 % ||T1||/||T2|| : 3.1699 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 | | 0.838081 | | 1 1 | 2 1 | 2 | | -0.222592 | | 1 1 | 3 1 | 3 | | -0.361641 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.098886 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.134524 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.110946 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.121417 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.104505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.190734 Printed all double excitations greater than 0.060171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2832 % Double Excitation Contribution : 9.7168 % ||T1||/||T2|| : 3.0482 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 | | 0.871829 | | 1 1 | 3 1 | 3 | | -0.318771 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.093245 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.124045 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.096660 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.166542 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.107622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.190035 Printed all double excitations greater than 0.062344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2380 % Double Excitation Contribution : 8.7620 % ||T1||/||T2|| : 3.2269 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 | | 0.432735 | | 1 1 | 2 1 | 2 | | 0.227335 | | 1 1 | 3 1 | 3 | | 0.791950 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059207 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.090913 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.074441 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.106041 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.092876 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.115549 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.191037 Printed all double excitations greater than 0.059201 -------------------------- 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 0.1025482650 2.7904802399 2 0.2049598904 5.5772423247 3 0.2431134203 6.6154526864 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.615295031355330 @@ 1 2 -7.512883406012778 @@ 1 3 -7.474729876087158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8239 % Double Excitation Contribution (+/-): 0.0000 % / 1.1761 % ||T1||/||T2|| : 9.1667 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 | | 0.827873 | | 1 1 | 2 1 | 2 | | -0.339422 | | 1 1 | 3 1 | 3 | | -0.322089 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034161 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037361 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048151 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.024040 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.045954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0666 % Double Excitation Contribution (+/-): 0.0000 % / 1.9334 % ||T1||/||T2|| : 7.1219 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 | | 0.257248 | | 1 1 | 2 1 | 2 | | 0.792922 | | 1 1 | 3 1 | 3 | | -0.364651 | | 1 1 | 6 1 | 6 | | 0.338309 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.067724 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.040423 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.029001 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037591 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.042905 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.046168 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.031328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5484 % Double Excitation Contribution (+/-): 0.0000 % / 2.4516 % ||T1||/||T2|| : 6.3078 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 | | 0.456445 | | 1 1 | 3 1 | 3 | | 0.823181 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046267 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.051619 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034430 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.046562 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034949 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.054563 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.047448 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.060410 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.197533 Printed all double excitations greater than 0.031315 ******************************************************************************* -------------------------- 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 0.1611708017 4.3856806078 2 0.2511984223 6.8354567813 3 0.3283387804 8.9345527036 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.556672494713995 @@ 2 2 -7.466644874119387 @@ 2 3 -7.389504516021861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6612 % Double Excitation Contribution : 10.3388 % ||T1||/||T2|| : 2.9449 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 | | 0.749326 | | 2 1 | 2 1 | 2 | | -0.549863 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101048 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107835 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.093610 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.118136 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098872 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.080559 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079388 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075074 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078991 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.189379 Printed all double excitations greater than 0.064308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4218 % Double Excitation Contribution : 9.5782 % ||T1||/||T2|| : 3.0725 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 | | 0.576172 | | 2 1 | 2 1 | 2 | | 0.721841 | | 2 1 | 4 1 | 4 | | 0.216037 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.071430 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085980 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064471 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.100871 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075558 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.093693 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.094956 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.090154 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.105123 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.190181 Printed all double excitations greater than 0.061897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6878 % Double Excitation Contribution : 10.3122 % ||T1||/||T2|| : 2.9491 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 | | 0.930643 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.112277 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135574 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.107232 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.164538 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.122720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.189407 Printed all double excitations greater than 0.064225 ******************************************************************************* -------------------------- 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 0.1381602989 3.7595329760 2 0.2416300007 6.5750867849 3 0.3150380755 8.5726221136 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.579682997487148 @@ 2 2 -7.476213295719332 @@ 2 3 -7.402805220873722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3580 % Double Excitation Contribution (+/-): 0.0000 % / 1.6420 % ||T1||/||T2|| : 7.7396 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 | | 0.672003 | | 2 1 | 2 1 | 2 | | -0.640509 | | 2 1 | 3 1 | 3 | | -0.247923 | | 2 1 | 4 1 | 4 | | -0.224911 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036750 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041951 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034551 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047442 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.038776 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029722 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034313 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028292 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037161 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6090 % Double Excitation Contribution (+/-): 0.0000 % / 2.3910 % ||T1||/||T2|| : 6.3893 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 | | 0.712255 | | 2 1 | 2 1 | 2 | | 0.608497 | | 2 1 | 4 1 | 4 | | 0.251677 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047596 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.053034 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044780 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.063236 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.050733 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033928 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038646 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040380 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197595 Printed all double excitations greater than 0.030926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6792 % Double Excitation Contribution (+/-): 0.0000 % / 2.3208 % ||T1||/||T2|| : 6.4876 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 | | -0.309606 | | 2 1 | 3 1 | 3 | | 0.926234 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030679 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.059713 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.060175 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049979 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.064401 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197666 Printed all double excitations greater than 0.030468 ******************************************************************************* -------------------------- 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 0.1611708017 4.3856806078 2 0.2511984223 6.8354567813 3 0.3283387804 8.9345527036 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.556672494713995 @@ 3 2 -7.466644874119392 @@ 3 3 -7.389504516021862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6612 % Double Excitation Contribution : 10.3388 % ||T1||/||T2|| : 2.9449 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 | | 0.749326 | | 3 1 | 2 1 | 2 | | -0.549863 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101048 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107835 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.093610 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.118136 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098872 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.080559 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079388 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075074 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078991 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.189379 Printed all double excitations greater than 0.064308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4218 % Double Excitation Contribution : 9.5782 % ||T1||/||T2|| : 3.0725 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 | | 0.576172 | | 3 1 | 2 1 | 2 | | 0.721841 | | 3 1 | 4 1 | 4 | | 0.216037 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.071430 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085980 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064471 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.100871 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075558 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.093693 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.094956 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.090154 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.105123 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.190181 Printed all double excitations greater than 0.061897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6878 % Double Excitation Contribution : 10.3122 % ||T1||/||T2|| : 2.9491 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 | | 0.930643 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.112277 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135574 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.107232 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.164538 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.122720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.189407 Printed all double excitations greater than 0.064225 ******************************************************************************* -------------------------- 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 0.1381602989 3.7595329760 2 0.2416300007 6.5750867849 3 0.3150380755 8.5726221136 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.579682997487148 @@ 3 2 -7.476213295719337 @@ 3 3 -7.402805220873723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3580 % Double Excitation Contribution (+/-): 0.0000 % / 1.6420 % ||T1||/||T2|| : 7.7396 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 | | 0.672003 | | 3 1 | 2 1 | 2 | | -0.640509 | | 3 1 | 3 1 | 3 | | -0.247923 | | 3 1 | 4 1 | 4 | | -0.224911 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036750 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041951 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034551 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047442 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.038776 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029722 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034313 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028292 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037161 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6090 % Double Excitation Contribution (+/-): 0.0000 % / 2.3910 % ||T1||/||T2|| : 6.3893 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 | | 0.712255 | | 3 1 | 2 1 | 2 | | 0.608497 | | 3 1 | 4 1 | 4 | | 0.251677 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047596 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.053034 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044780 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.063236 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.050733 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033928 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038646 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040380 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197595 Printed all double excitations greater than 0.030926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6792 % Double Excitation Contribution (+/-): 0.0000 % / 2.3208 % ||T1||/||T2|| : 6.4876 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 | | -0.309606 | | 3 1 | 3 1 | 3 | | 0.926234 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030679 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.059713 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.060175 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049979 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.064401 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197666 Printed all double excitations greater than 0.030468 ******************************************************************************* -------------------------- 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 0.3232746534 8.7967507979 2 0.5146108898 14.0032746401 3 0.6495337111 17.6747113693 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.394568643031144 @@ 4 2 -7.203232406620727 @@ 4 3 -7.068309585317889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3888 % Double Excitation Contribution : 10.6112 % ||T1||/||T2|| : 2.9024 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 | | 0.940898 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.116615 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.129395 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.110130 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.145392 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.119429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.189091 Printed all double excitations greater than 0.065150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5448 % Double Excitation Contribution : 97.4552 % ||T1||/||T2|| : 0.1616 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 | | -0.078149 | | 4 1 | 2 1 | 2 | | -0.065259 | | 4 1 | 3 1 | 3 | | -0.122477 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.272521 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357227 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.357228 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.419967 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.224522 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.224522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.7950 Printed all single excitations greater than 0.031905 Printed all double excitations greater than 0.197439 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5693 % Double Excitation Contribution : 96.4307 % ||T1||/||T2|| : 0.1924 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 | | 0.107680 | | 4 1 | 3 1 | 3 | | 0.151002 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.460710 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.249604 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.249577 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.440262 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.247624 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.247626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8293 Printed all single excitations greater than 0.037785 Printed all double excitations greater than 0.196398 ******************************************************************************* -------------------------- 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 0.3237945395 8.8108976193 2 0.5044029399 13.7255021934 3 0.6330841380 17.2270957155 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.394048756894017 @@ 4 2 -7.213440356522136 @@ 4 3 -7.084759158420041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5403 % Double Excitation Contribution (+/-): 0.0000 % / 2.4597 % ||T1||/||T2|| : 6.2973 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 | | 0.982588 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.060541 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.067033 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.056401 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.075511 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197525 Printed all double excitations greater than 0.031367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7255 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 | -0.272403 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.362085 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.362085 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.439291 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.238722 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.208574 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.238722 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.208574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8546 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5019 % Double Excitation Contribution (+/-): 0.0000 % / 99.4981 % ||T1||/||T2|| : 0.0710 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 | | -0.019161 | | 4 1 | 2 1 | 2 | | 0.057322 | | 4 1 | 3 1 | 3 | | 0.036874 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.503003 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.241171 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.370123 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.503003 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.241171 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.370122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.014169 Printed all double excitations greater than 0.199497 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 : -7.7178432963896482 Iter. 1: Coupled cluster CC3 energy : -7.7178432948651929 CC3 energy converged to within 0.10D-07 is -7.717843294865 Final 2-norm of the CC vector function: 1.07145752D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.6786897599 Total RSTAR energy: -7.7178432964 Total CC3 energy: -7.7178432949 +--------------------------------------------+ ! 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= 0.243859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1167295782 3.1763734022 2 0.2254673282 6.1352780952 3 0.2438589863 6.6357405706 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.601113716624646 @@ 1 2 -7.492375966635831 @@ 1 3 -7.473984308517570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9487 % Double Excitation Contribution : 9.0513 % ||T1||/||T2|| : 3.1699 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 | | 0.838081 | | 1 1 | 2 1 | 2 | | -0.222592 | | 1 1 | 3 1 | 3 | | -0.361641 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.098886 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.134524 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.110946 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.121417 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.104505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.190734 Printed all double excitations greater than 0.060171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2832 % Double Excitation Contribution : 9.7168 % ||T1||/||T2|| : 3.0482 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 | | 0.871829 | | 1 1 | 3 1 | 3 | | -0.318771 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.093245 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.124045 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.096660 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.166542 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.107622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.190035 Printed all double excitations greater than 0.062344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2380 % Double Excitation Contribution : 8.7620 % ||T1||/||T2|| : 3.2269 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 | | 0.432735 | | 1 1 | 2 1 | 2 | | 0.227335 | | 1 1 | 3 1 | 3 | | 0.791950 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059207 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.090913 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.074441 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.106041 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.092876 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.115549 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.191037 Printed all double excitations greater than 0.059201 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= 0.243859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116730 3.176373 2 0.225467 6.135278 3 0.243859 6.635741 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 -7.473984308517571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9487 % Double Excitation Contribution : 9.0513 % ||T1||/||T2|| : 3.1699 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 | | 0.838081 | | 1 1 | 2 1 | 2 | | -0.222592 | | 1 1 | 3 1 | 3 | | -0.361641 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.098886 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.134524 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.110946 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.121417 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.104505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.190734 Printed all double excitations greater than 0.060171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2832 % Double Excitation Contribution : 9.7168 % ||T1||/||T2|| : 3.0482 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 | | 0.871829 | | 1 1 | 3 1 | 3 | | -0.318771 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.093245 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.124045 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.096660 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.166542 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.107622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.190035 Printed all double excitations greater than 0.062344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2380 % Double Excitation Contribution : 8.7620 % ||T1||/||T2|| : 3.2269 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 | | 0.432735 | | 1 1 | 2 1 | 2 | | 0.227335 | | 1 1 | 3 1 | 3 | | 0.791950 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059207 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.090913 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.074441 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.106041 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.092876 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.115549 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.191037 Printed all double excitations greater than 0.059201 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= 0.225467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116730 3.176373 2 0.225467 6.135278 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 -7.492375966635829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9487 % Double Excitation Contribution : 9.0513 % ||T1||/||T2|| : 3.1699 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 | | 0.838081 | | 1 1 | 2 1 | 2 | | -0.222592 | | 1 1 | 3 1 | 3 | | -0.361641 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.098886 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.134524 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.110946 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.121417 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.104505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.190734 Printed all double excitations greater than 0.060171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2832 % Double Excitation Contribution : 9.7168 % ||T1||/||T2|| : 3.0482 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 | | 0.871829 | | 1 1 | 3 1 | 3 | | -0.318771 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.093245 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.124045 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.096660 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.166542 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.107622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.190035 Printed all double excitations greater than 0.062344 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116730 3.176373 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 -7.601113716624648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9487 % Double Excitation Contribution : 9.0513 % ||T1||/||T2|| : 3.1699 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 | | 0.838081 | | 1 1 | 2 1 | 2 | | -0.222592 | | 1 1 | 3 1 | 3 | | -0.361641 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.098886 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.134524 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.110946 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.121417 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.104505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.190734 Printed all double excitations greater than 0.060171 -------------------------- 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= 0.243113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1025482626 2.7904801744 2 0.2049598936 5.5772424132 3 0.2431134242 6.6154527919 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.615295032238593 @@ 1 2 -7.512883401233751 @@ 1 3 -7.474729870687907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8239 % Double Excitation Contribution (+/-): 0.0000 % / 1.1761 % ||T1||/||T2|| : 9.1667 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 | | 0.827873 | | 1 1 | 2 1 | 2 | | -0.339422 | | 1 1 | 3 1 | 3 | | -0.322089 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034161 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037361 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048151 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.024040 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.045954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0666 % Double Excitation Contribution (+/-): 0.0000 % / 1.9334 % ||T1||/||T2|| : 7.1219 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 | | 0.257248 | | 1 1 | 2 1 | 2 | | 0.792922 | | 1 1 | 3 1 | 3 | | -0.364651 | | 1 1 | 6 1 | 6 | | 0.338309 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.067724 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.040423 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.029001 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037591 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.042905 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.046168 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.031329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5484 % Double Excitation Contribution (+/-): 0.0000 % / 2.4516 % ||T1||/||T2|| : 6.3078 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 | | 0.456445 | | 1 1 | 3 1 | 3 | | 0.823181 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046267 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.051619 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034430 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.046562 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034949 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.054563 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.047448 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.060410 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.197533 Printed all double excitations greater than 0.031315 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= 0.243113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102548 2.790480 2 0.204960 5.577242 3 0.243113 6.615453 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 -7.474729870687909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8239 % Double Excitation Contribution (+/-): 0.0000 % / 1.1761 % ||T1||/||T2|| : 9.1667 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 | | 0.827873 | | 1 1 | 2 1 | 2 | | -0.339422 | | 1 1 | 3 1 | 3 | | -0.322089 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034161 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037361 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048151 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.024040 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.045954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0666 % Double Excitation Contribution (+/-): 0.0000 % / 1.9334 % ||T1||/||T2|| : 7.1219 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 | | 0.257248 | | 1 1 | 2 1 | 2 | | 0.792922 | | 1 1 | 3 1 | 3 | | -0.364651 | | 1 1 | 6 1 | 6 | | 0.338309 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.067724 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.040423 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.029001 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037591 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.042905 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.046168 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.031329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5484 % Double Excitation Contribution (+/-): 0.0000 % / 2.4516 % ||T1||/||T2|| : 6.3078 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 | | 0.456445 | | 1 1 | 3 1 | 3 | | 0.823181 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046267 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.051619 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034430 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.046562 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034949 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.054563 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.047448 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.060410 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.197533 Printed all double excitations greater than 0.031315 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= 0.204960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102548 2.790480 2 0.204960 5.577242 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 -7.512883401233748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8239 % Double Excitation Contribution (+/-): 0.0000 % / 1.1761 % ||T1||/||T2|| : 9.1667 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 | | 0.827873 | | 1 1 | 2 1 | 2 | | -0.339422 | | 1 1 | 3 1 | 3 | | -0.322089 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034161 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037361 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048151 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.024040 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.045954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0666 % Double Excitation Contribution (+/-): 0.0000 % / 1.9334 % ||T1||/||T2|| : 7.1219 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 | | 0.257248 | | 1 1 | 2 1 | 2 | | 0.792922 | | 1 1 | 3 1 | 3 | | -0.364651 | | 1 1 | 6 1 | 6 | | 0.338309 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.067724 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.040423 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.029001 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037591 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.042905 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.046168 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.031329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027810 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.102548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102548 2.790480 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 -7.615295032238593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8239 % Double Excitation Contribution (+/-): 0.0000 % / 1.1761 % ||T1||/||T2|| : 9.1667 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 | | 0.827873 | | 1 1 | 2 1 | 2 | | -0.339422 | | 1 1 | 3 1 | 3 | | -0.322089 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034161 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037361 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048151 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.024040 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.045954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021689 ******************************************************************************* -------------------------- 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= 0.328339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1611708019 4.3856806152 2 0.2511984224 6.8354567847 3 0.3283387804 8.9345527043 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.556672492919403 @@ 2 2 -7.466644872470861 @@ 2 3 -7.389504514473685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6612 % Double Excitation Contribution : 10.3388 % ||T1||/||T2|| : 2.9449 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 | | 0.749326 | | 2 1 | 2 1 | 2 | | -0.549863 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101048 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107835 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.093610 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.118136 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098872 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.080559 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079388 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075074 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078991 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.189379 Printed all double excitations greater than 0.064308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4218 % Double Excitation Contribution : 9.5782 % ||T1||/||T2|| : 3.0725 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 | | 0.576172 | | 2 1 | 2 1 | 2 | | 0.721841 | | 2 1 | 4 1 | 4 | | 0.216037 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.071430 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085980 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064471 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.100871 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075558 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.093693 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.094956 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.090154 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.105123 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.190181 Printed all double excitations greater than 0.061897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6878 % Double Excitation Contribution : 10.3122 % ||T1||/||T2|| : 2.9491 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 | | 0.930643 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.112277 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135574 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.107232 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.164538 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.122720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.189407 Printed all double excitations greater than 0.064225 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= 0.328339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161171 4.385681 2 0.251198 6.835457 3 0.328339 8.934553 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 -7.389504514473684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6612 % Double Excitation Contribution : 10.3388 % ||T1||/||T2|| : 2.9449 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 | | 0.749326 | | 2 1 | 2 1 | 2 | | -0.549863 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101048 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107835 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.093610 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.118136 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098872 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.080559 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079388 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075074 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078991 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.189379 Printed all double excitations greater than 0.064308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4218 % Double Excitation Contribution : 9.5782 % ||T1||/||T2|| : 3.0725 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 | | 0.576172 | | 2 1 | 2 1 | 2 | | 0.721841 | | 2 1 | 4 1 | 4 | | 0.216037 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.071430 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085980 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064471 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.100871 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075558 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.093693 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.094956 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.090154 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.105123 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.190181 Printed all double excitations greater than 0.061897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6878 % Double Excitation Contribution : 10.3122 % ||T1||/||T2|| : 2.9491 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 | | 0.930643 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.112277 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135574 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.107232 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.164538 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.122720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.189407 Printed all double excitations greater than 0.064225 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= 0.251198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161171 4.385681 2 0.251198 6.835457 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 -7.466644872470861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6612 % Double Excitation Contribution : 10.3388 % ||T1||/||T2|| : 2.9449 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 | | 0.749326 | | 2 1 | 2 1 | 2 | | -0.549863 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101048 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107835 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.093610 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.118136 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098872 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.080559 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079388 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075074 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078991 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.189379 Printed all double excitations greater than 0.064308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4218 % Double Excitation Contribution : 9.5782 % ||T1||/||T2|| : 3.0725 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 | | 0.576172 | | 2 1 | 2 1 | 2 | | 0.721841 | | 2 1 | 4 1 | 4 | | 0.216037 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.071430 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085980 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064471 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.100871 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075558 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.093693 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.094956 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.090154 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.105123 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.190181 Printed all double excitations greater than 0.061897 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161171 4.385681 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 -7.556672492919402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6612 % Double Excitation Contribution : 10.3388 % ||T1||/||T2|| : 2.9449 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 | | 0.749326 | | 2 1 | 2 1 | 2 | | -0.549863 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101048 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107835 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.093610 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.118136 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098872 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.080559 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079388 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075074 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078991 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.189379 Printed all double excitations greater than 0.064308 ******************************************************************************* -------------------------- 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= 0.315038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1381603007 3.7595330244 2 0.2416300043 6.5750868847 3 0.3150380792 8.5726222146 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.579682994184519 @@ 2 2 -7.476213290527322 @@ 2 3 -7.402805215640388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3580 % Double Excitation Contribution (+/-): 0.0000 % / 1.6420 % ||T1||/||T2|| : 7.7396 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 | | 0.672003 | | 2 1 | 2 1 | 2 | | -0.640509 | | 2 1 | 3 1 | 3 | | -0.247923 | | 2 1 | 4 1 | 4 | | -0.224911 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036750 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041951 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034551 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047442 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.038776 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029722 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034313 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028292 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037161 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6090 % Double Excitation Contribution (+/-): 0.0000 % / 2.3910 % ||T1||/||T2|| : 6.3893 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 | | 0.712255 | | 2 1 | 2 1 | 2 | | 0.608497 | | 2 1 | 4 1 | 4 | | 0.251677 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047596 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.053034 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044780 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.063236 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.050733 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033928 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038646 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040380 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197595 Printed all double excitations greater than 0.030926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6792 % Double Excitation Contribution (+/-): 0.0000 % / 2.3208 % ||T1||/||T2|| : 6.4876 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 | | -0.309606 | | 2 1 | 3 1 | 3 | | 0.926234 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030679 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.059713 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.060175 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049979 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.064401 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197666 Printed all double excitations greater than 0.030468 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= 0.315038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138160 3.759533 2 0.241630 6.575087 3 0.315038 8.572622 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 -7.402805215640388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3580 % Double Excitation Contribution (+/-): 0.0000 % / 1.6420 % ||T1||/||T2|| : 7.7396 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 | | 0.672003 | | 2 1 | 2 1 | 2 | | -0.640509 | | 2 1 | 3 1 | 3 | | -0.247923 | | 2 1 | 4 1 | 4 | | -0.224911 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036750 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041951 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034551 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047442 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.038776 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029722 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034313 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028292 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037161 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6090 % Double Excitation Contribution (+/-): 0.0000 % / 2.3910 % ||T1||/||T2|| : 6.3893 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 | | 0.712255 | | 2 1 | 2 1 | 2 | | 0.608497 | | 2 1 | 4 1 | 4 | | 0.251677 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047596 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.053034 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044780 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.063236 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.050733 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033928 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038646 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040380 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197595 Printed all double excitations greater than 0.030926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6792 % Double Excitation Contribution (+/-): 0.0000 % / 2.3208 % ||T1||/||T2|| : 6.4876 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 | | -0.309606 | | 2 1 | 3 1 | 3 | | 0.926234 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030679 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.059713 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.060175 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049979 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.064401 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197666 Printed all double excitations greater than 0.030468 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= 0.241630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138160 3.759533 2 0.241630 6.575087 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 -7.476213290527322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3580 % Double Excitation Contribution (+/-): 0.0000 % / 1.6420 % ||T1||/||T2|| : 7.7396 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 | | 0.672003 | | 2 1 | 2 1 | 2 | | -0.640509 | | 2 1 | 3 1 | 3 | | -0.247923 | | 2 1 | 4 1 | 4 | | -0.224911 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036750 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041951 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034551 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047442 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.038776 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029722 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034313 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028292 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037161 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6090 % Double Excitation Contribution (+/-): 0.0000 % / 2.3910 % ||T1||/||T2|| : 6.3893 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 | | 0.712255 | | 2 1 | 2 1 | 2 | | 0.608497 | | 2 1 | 4 1 | 4 | | 0.251677 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047596 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.053034 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044780 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.063236 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.050733 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033928 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038646 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040380 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197595 Printed all double excitations greater than 0.030926 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138160 3.759533 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 -7.579682994184519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3580 % Double Excitation Contribution (+/-): 0.0000 % / 1.6420 % ||T1||/||T2|| : 7.7396 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 | | 0.672003 | | 2 1 | 2 1 | 2 | | -0.640509 | | 2 1 | 3 1 | 3 | | -0.247923 | | 2 1 | 4 1 | 4 | | -0.224911 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036750 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041951 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034551 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047442 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.038776 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029722 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034313 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028292 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037161 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025628 ******************************************************************************* -------------------------- 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= 0.328339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1611708019 4.3856806152 2 0.2511984224 6.8354567847 3 0.3283387804 8.9345527043 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.556672492919403 @@ 3 2 -7.466644872470865 @@ 3 3 -7.389504514473686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6612 % Double Excitation Contribution : 10.3388 % ||T1||/||T2|| : 2.9449 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 | | 0.749326 | | 3 1 | 2 1 | 2 | | -0.549863 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101048 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107835 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.093610 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.118136 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098872 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.080559 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079388 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075074 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078991 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.189379 Printed all double excitations greater than 0.064308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4218 % Double Excitation Contribution : 9.5782 % ||T1||/||T2|| : 3.0725 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 | | 0.576172 | | 3 1 | 2 1 | 2 | | 0.721841 | | 3 1 | 4 1 | 4 | | 0.216037 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.071430 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085980 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064471 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.100871 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075558 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.093693 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.094956 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.090154 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.105123 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.190181 Printed all double excitations greater than 0.061897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6878 % Double Excitation Contribution : 10.3122 % ||T1||/||T2|| : 2.9491 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 | | 0.930643 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.112277 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135574 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.107232 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.164538 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.122720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.189407 Printed all double excitations greater than 0.064225 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= 0.328339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161171 4.385681 2 0.251198 6.835457 3 0.328339 8.934553 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 -7.389504514473686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6612 % Double Excitation Contribution : 10.3388 % ||T1||/||T2|| : 2.9449 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 | | 0.749326 | | 3 1 | 2 1 | 2 | | -0.549863 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101048 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107835 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.093610 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.118136 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098872 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.080559 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079388 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075074 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078991 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.189379 Printed all double excitations greater than 0.064308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4218 % Double Excitation Contribution : 9.5782 % ||T1||/||T2|| : 3.0725 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 | | 0.576172 | | 3 1 | 2 1 | 2 | | 0.721841 | | 3 1 | 4 1 | 4 | | 0.216037 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.071430 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085980 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064471 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.100871 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075558 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.093693 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.094956 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.090154 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.105123 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.190181 Printed all double excitations greater than 0.061897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6878 % Double Excitation Contribution : 10.3122 % ||T1||/||T2|| : 2.9491 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 | | 0.930643 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.112277 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135574 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.107232 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.164538 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.122720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.189407 Printed all double excitations greater than 0.064225 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= 0.251198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161171 4.385681 2 0.251198 6.835457 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 -7.466644872470864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6612 % Double Excitation Contribution : 10.3388 % ||T1||/||T2|| : 2.9449 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 | | 0.749326 | | 3 1 | 2 1 | 2 | | -0.549863 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101048 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107835 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.093610 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.118136 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098872 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.080559 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079388 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075074 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078991 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.189379 Printed all double excitations greater than 0.064308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4218 % Double Excitation Contribution : 9.5782 % ||T1||/||T2|| : 3.0725 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 | | 0.576172 | | 3 1 | 2 1 | 2 | | 0.721841 | | 3 1 | 4 1 | 4 | | 0.216037 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.071430 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085980 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064471 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.100871 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075558 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.093693 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.094956 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.090154 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.105123 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.190181 Printed all double excitations greater than 0.061897 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161171 4.385681 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 -7.556672492919404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6612 % Double Excitation Contribution : 10.3388 % ||T1||/||T2|| : 2.9449 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 | | 0.749326 | | 3 1 | 2 1 | 2 | | -0.549863 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101048 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107835 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.093610 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.118136 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098872 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.080559 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079388 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075074 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078991 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.189379 Printed all double excitations greater than 0.064308 ******************************************************************************* -------------------------- 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= 0.315038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1381603007 3.7595330244 2 0.2416300043 6.5750868847 3 0.3150380792 8.5726222146 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.579682994184519 @@ 3 2 -7.476213290527325 @@ 3 3 -7.402805215640390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3580 % Double Excitation Contribution (+/-): 0.0000 % / 1.6420 % ||T1||/||T2|| : 7.7396 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 | | 0.672003 | | 3 1 | 2 1 | 2 | | -0.640509 | | 3 1 | 3 1 | 3 | | -0.247923 | | 3 1 | 4 1 | 4 | | -0.224911 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036750 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041951 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034551 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047442 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.038776 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029722 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034313 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028292 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037161 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6090 % Double Excitation Contribution (+/-): 0.0000 % / 2.3910 % ||T1||/||T2|| : 6.3893 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 | | 0.712255 | | 3 1 | 2 1 | 2 | | 0.608497 | | 3 1 | 4 1 | 4 | | 0.251677 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047596 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.053034 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044780 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.063236 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.050733 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033928 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038646 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040380 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197595 Printed all double excitations greater than 0.030926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6792 % Double Excitation Contribution (+/-): 0.0000 % / 2.3208 % ||T1||/||T2|| : 6.4876 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 | | -0.309606 | | 3 1 | 3 1 | 3 | | 0.926234 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030679 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.059713 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.060175 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049979 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.064401 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197666 Printed all double excitations greater than 0.030468 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= 0.315038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138160 3.759533 2 0.241630 6.575087 3 0.315038 8.572622 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 -7.402805215640390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3580 % Double Excitation Contribution (+/-): 0.0000 % / 1.6420 % ||T1||/||T2|| : 7.7396 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 | | 0.672003 | | 3 1 | 2 1 | 2 | | -0.640509 | | 3 1 | 3 1 | 3 | | -0.247923 | | 3 1 | 4 1 | 4 | | -0.224911 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036750 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041951 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034551 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047442 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.038776 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029722 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034313 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028292 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037161 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6090 % Double Excitation Contribution (+/-): 0.0000 % / 2.3910 % ||T1||/||T2|| : 6.3893 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 | | 0.712255 | | 3 1 | 2 1 | 2 | | 0.608497 | | 3 1 | 4 1 | 4 | | 0.251677 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047596 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.053034 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044780 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.063236 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.050733 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033928 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038646 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040380 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197595 Printed all double excitations greater than 0.030926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6792 % Double Excitation Contribution (+/-): 0.0000 % / 2.3208 % ||T1||/||T2|| : 6.4876 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 | | -0.309606 | | 3 1 | 3 1 | 3 | | 0.926234 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030679 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.059713 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.060175 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049979 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.064401 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197666 Printed all double excitations greater than 0.030468 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= 0.241630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138160 3.759533 2 0.241630 6.575087 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 -7.476213290527325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3580 % Double Excitation Contribution (+/-): 0.0000 % / 1.6420 % ||T1||/||T2|| : 7.7396 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 | | 0.672003 | | 3 1 | 2 1 | 2 | | -0.640509 | | 3 1 | 3 1 | 3 | | -0.247923 | | 3 1 | 4 1 | 4 | | -0.224911 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036750 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041951 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034551 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047442 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.038776 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029722 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034313 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028292 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037161 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6090 % Double Excitation Contribution (+/-): 0.0000 % / 2.3910 % ||T1||/||T2|| : 6.3893 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 | | 0.712255 | | 3 1 | 2 1 | 2 | | 0.608497 | | 3 1 | 4 1 | 4 | | 0.251677 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047596 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.053034 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044780 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.063236 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.050733 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033928 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038646 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040380 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197595 Printed all double excitations greater than 0.030926 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138160 3.759533 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 -7.579682994184519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3580 % Double Excitation Contribution (+/-): 0.0000 % / 1.6420 % ||T1||/||T2|| : 7.7396 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 | | 0.672003 | | 3 1 | 2 1 | 2 | | -0.640509 | | 3 1 | 3 1 | 3 | | -0.247923 | | 3 1 | 4 1 | 4 | | -0.224911 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036750 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041951 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034551 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047442 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.038776 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029722 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034313 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028292 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037161 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025628 ******************************************************************************* -------------------------- 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= 0.649534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3232746533 8.7967507975 2 0.5146108883 14.0032746000 3 0.6495337095 17.6747113267 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.394568641522488 @@ 4 2 -7.203232406572820 @@ 4 3 -7.068309585359615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3888 % Double Excitation Contribution : 10.6112 % ||T1||/||T2|| : 2.9024 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 | | 0.940898 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.116615 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.129396 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.110130 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.145392 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.119429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.189091 Printed all double excitations greater than 0.065150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5448 % Double Excitation Contribution : 97.4552 % ||T1||/||T2|| : 0.1616 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 | | -0.078149 | | 4 1 | 2 1 | 2 | | -0.065259 | | 4 1 | 3 1 | 3 | | -0.122477 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.272521 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357227 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.357228 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.419967 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.224522 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.224522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.7950 Printed all single excitations greater than 0.031905 Printed all double excitations greater than 0.197439 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5693 % Double Excitation Contribution : 96.4307 % ||T1||/||T2|| : 0.1924 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 | | 0.107680 | | 4 1 | 3 1 | 3 | | 0.151002 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.460710 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.249604 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.249577 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.440262 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.247624 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.247626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8293 Printed all single excitations greater than 0.037785 Printed all double excitations greater than 0.196398 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= 0.649534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323275 8.796751 2 0.514611 14.003275 3 0.649534 17.674711 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.068309585359615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3888 % Double Excitation Contribution : 10.6112 % ||T1||/||T2|| : 2.9024 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 | | 0.940898 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.116615 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.129396 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.110130 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.145392 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.119429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.189091 Printed all double excitations greater than 0.065150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5448 % Double Excitation Contribution : 97.4552 % ||T1||/||T2|| : 0.1616 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 | | -0.078149 | | 4 1 | 2 1 | 2 | | -0.065259 | | 4 1 | 3 1 | 3 | | -0.122477 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.272521 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357227 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.357228 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.419967 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.224522 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.224522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.7950 Printed all single excitations greater than 0.031905 Printed all double excitations greater than 0.197439 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5693 % Double Excitation Contribution : 96.4307 % ||T1||/||T2|| : 0.1924 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 | | 0.107680 | | 4 1 | 3 1 | 3 | | 0.151002 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.460710 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.249604 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.249577 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.440262 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.247624 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.247626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8293 Printed all single excitations greater than 0.037785 Printed all double excitations greater than 0.196398 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= 0.514611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323275 8.796751 2 0.514611 14.003275 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 -7.203232406572820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3888 % Double Excitation Contribution : 10.6112 % ||T1||/||T2|| : 2.9024 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 | | 0.940898 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.116615 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.129396 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.110130 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.145392 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.119429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.189091 Printed all double excitations greater than 0.065150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5448 % Double Excitation Contribution : 97.4552 % ||T1||/||T2|| : 0.1616 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 | | -0.078149 | | 4 1 | 2 1 | 2 | | -0.065259 | | 4 1 | 3 1 | 3 | | -0.122477 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.272521 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357227 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.357228 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.419967 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.224522 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.224522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.7950 Printed all single excitations greater than 0.031905 Printed all double excitations greater than 0.197439 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.323275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323275 8.796751 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 -7.394568641522488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3888 % Double Excitation Contribution : 10.6112 % ||T1||/||T2|| : 2.9024 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 | | 0.940898 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.116615 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.129396 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.110130 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.145392 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.119429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.189091 Printed all double excitations greater than 0.065150 ******************************************************************************* -------------------------- 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= 0.633084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3237945431 8.8108977185 2 0.5044029383 13.7255021519 3 0.6330841365 17.2270956745 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.394048751722765 @@ 4 2 -7.213440356522119 @@ 4 3 -7.084759158403736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5403 % Double Excitation Contribution (+/-): 0.0000 % / 2.4597 % ||T1||/||T2|| : 6.2973 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 | | 0.982588 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.060541 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.067033 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.056401 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.075511 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197525 Printed all double excitations greater than 0.031367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7255 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 | -0.272403 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.362085 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.362085 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.439291 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.238722 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.208574 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.238722 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.208574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8546 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5019 % Double Excitation Contribution (+/-): 0.0000 % / 99.4981 % ||T1||/||T2|| : 0.0710 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 | | -0.019161 | | 4 1 | 2 1 | 2 | | 0.057322 | | 4 1 | 3 1 | 3 | | 0.036874 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.503003 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.241171 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.370123 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.503003 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.241171 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.370122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.014169 Printed all double excitations greater than 0.199497 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= 0.633084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323795 8.810898 2 0.504403 13.725502 3 0.633084 17.227096 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.084759158403736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5403 % Double Excitation Contribution (+/-): 0.0000 % / 2.4597 % ||T1||/||T2|| : 6.2973 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 | | 0.982588 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.060541 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.067033 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.056401 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.075511 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197525 Printed all double excitations greater than 0.031367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7255 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 | -0.272403 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.362085 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.362085 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.439291 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.238722 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.208574 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.238722 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.208574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8546 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5019 % Double Excitation Contribution (+/-): 0.0000 % / 99.4981 % ||T1||/||T2|| : 0.0710 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 | | -0.019161 | | 4 1 | 2 1 | 2 | | 0.057322 | | 4 1 | 3 1 | 3 | | 0.036874 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.503003 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.241171 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.370123 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.503003 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.241171 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.370122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.014169 Printed all double excitations greater than 0.199497 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= 0.504403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323795 8.810898 2 0.504403 13.725502 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 -7.213440356522119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5403 % Double Excitation Contribution (+/-): 0.0000 % / 2.4597 % ||T1||/||T2|| : 6.2973 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 | | 0.982588 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.060541 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.067033 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.056401 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.075511 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197525 Printed all double excitations greater than 0.031367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7255 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 | -0.272403 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.362085 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.362085 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.439291 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.238722 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.208574 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.238722 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.208574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8546 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= 0.323795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323795 8.810898 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 -7.394048751722765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5403 % Double Excitation Contribution (+/-): 0.0000 % / 2.4597 % ||T1||/||T2|| : 6.2973 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 | | 0.982588 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.060541 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.067033 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.056401 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.075511 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197525 Printed all double excitations greater than 0.031367 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.6786897599 Total MP2 energy: -7.7081461097 Total CC2 energy: -7.7082092111 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1249237 | 3.39935 | 27417.583 | 96.79 | | ^1A1 | 2 | 0.2341909 | 6.37266 | 51398.955 | 95.81 | | ^1A1 | 3 | 0.2493467 | 6.78507 | 54725.270 | 95.74 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1035767 | 2.81847 | 22732.455 | 99.55 | | ^3A1 | 2 | 0.2090079 | 5.68739 | 45871.937 | 99.24 | | ^3A1 | 3 | 0.2492627 | 6.78278 | 54706.841 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1703886 | 4.63651 | 37395.966 | 95.63 | | ^1B1 | 2 | 0.2576485 | 7.01097 | 56547.317 | 95.51 | | ^1B1 | 3 | 0.3389065 | 9.22212 | 74381.383 | 95.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1416306 | 3.85396 | 31084.317 | 99.52 | | ^3B1 | 2 | 0.2468545 | 6.71725 | 54178.302 | 98.90 | | ^3B1 | 3 | 0.3226226 | 8.77901 | 70807.472 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1703886 | 4.63651 | 37395.966 | 95.63 | | ^1B2 | 2 | 0.2576485 | 7.01097 | 56547.317 | 95.51 | | ^1B2 | 3 | 0.3389065 | 9.22212 | 74381.383 | 95.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1416306 | 3.85396 | 31084.317 | 99.52 | | ^3B2 | 2 | 0.2468545 | 6.71725 | 54178.302 | 98.90 | | ^3B2 | 3 | 0.3226226 | 8.77901 | 70807.472 | 99.21 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3325720 | 9.04974 | 72991.113 | 95.35 | | ^1A2 | 2 | 0.6858492 | 18.66291 | 150526.499 | 0.07 | | ^1A2 | 3 | 0.7568413 | 20.59470 | 166107.458 | 79.40 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3330677 | 9.06323 | 73099.913 | 99.20 | | ^3A2 | 2 | 0.6856203 | 18.65668 | 150476.263 | 0.00 | | ^3A2 | 3 | 0.7569456 | 20.59754 | 166130.360 | 98.61 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.5832855084 2 ^1A1 -7.4740183365 3 ^1A1 -7.4588625321 1 ^3A1 -7.6046325228 2 ^3A1 -7.4992012845 3 ^3A1 -7.4589464999 1 ^1B1 -7.5378206535 2 ^1B1 -7.4505606755 3 ^1B1 -7.3693026893 1 ^3B1 -7.5665786407 2 ^3B1 -7.4613547019 3 ^3B1 -7.3855866277 1 ^1B2 -7.5378206535 2 ^1B2 -7.4505606755 3 ^1B2 -7.3693026893 1 ^3B2 -7.5665786407 2 ^3B2 -7.4613547019 3 ^3B2 -7.3855866277 1 ^1A2 -7.3756372259 2 ^1A2 -7.0223600096 3 ^1A2 -6.9513679372 1 ^3A2 -7.3751414980 2 ^3A2 -7.0225889048 3 ^3A2 -6.9512635892 Total SCF energy: -7.6786897599 Total RSTAR energy: -7.7082092111 Total CCSD energy: -7.7178432964 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1167296 | 3.17637 | 25619.180 | 90.95 | | ^1A1 | 2 | 0.2254673 | 6.13528 | 49484.358 | 90.28 | | ^1A1 | 3 | 0.2438590 | 6.63574 | 53520.860 | 91.24 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1025483 | 2.79048 | 22506.742 | 98.82 | | ^3A1 | 2 | 0.2049599 | 5.57724 | 44983.496 | 98.07 | | ^3A1 | 3 | 0.2431134 | 6.61545 | 53357.228 | 97.55 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1611708 | 4.38568 | 35372.902 | 89.66 | | ^1B1 | 2 | 0.2511984 | 6.83546 | 55131.681 | 90.42 | | ^1B1 | 3 | 0.3283388 | 8.93455 | 72062.032 | 89.69 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1381603 | 3.75953 | 30322.680 | 98.36 | | ^3B1 | 2 | 0.2416300 | 6.57509 | 53031.655 | 97.61 | | ^3B1 | 3 | 0.3150381 | 8.57262 | 69142.865 | 97.68 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1611708 | 4.38568 | 35372.902 | 89.66 | | ^1B2 | 2 | 0.2511984 | 6.83546 | 55131.681 | 90.42 | | ^1B2 | 3 | 0.3283388 | 8.93455 | 72062.032 | 89.69 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1381603 | 3.75953 | 30322.680 | 98.36 | | ^3B2 | 2 | 0.2416300 | 6.57509 | 53031.655 | 97.61 | | ^3B2 | 3 | 0.3150381 | 8.57262 | 69142.865 | 97.68 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3232747 | 8.79675 | 70950.585 | 89.39 | | ^1A2 | 2 | 0.5146109 | 14.00327 | 112944.034 | 2.54 | | ^1A2 | 3 | 0.6495337 | 17.67471 | 142556.170 | 3.57 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3237945 | 8.81090 | 71064.687 | 97.54 | | ^3A2 | 2 | 0.5044029 | 13.72550 | 110703.648 | 0.00 | | ^3A2 | 3 | 0.6330841 | 17.22710 | 138945.907 | 0.50 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6011137225 2 ^1A1 -7.4923759707 3 ^1A1 -7.4739843112 1 ^3A1 -7.6152950314 2 ^3A1 -7.5128834060 3 ^3A1 -7.4747298761 1 ^1B1 -7.5566724947 2 ^1B1 -7.4666448741 3 ^1B1 -7.3895045160 1 ^3B1 -7.5796829975 2 ^3B1 -7.4762132957 3 ^3B1 -7.4028052209 1 ^1B2 -7.5566724947 2 ^1B2 -7.4666448741 3 ^1B2 -7.3895045160 1 ^3B2 -7.5796829975 2 ^3B2 -7.4762132957 3 ^3B2 -7.4028052209 1 ^1A2 -7.3945686430 2 ^1A2 -7.2032324066 3 ^1A2 -7.0683095853 1 ^3A2 -7.3940487569 2 ^3A2 -7.2134403565 3 ^3A2 -7.0847591584 Total SCF energy: -7.6786897599 Total RSTAR energy: -7.7178432964 Total CC3 energy: -7.7178432949 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1167296 | 3.17637 | 25619.181 | 90.95 | | ^1A1 | 2 | 0.2254673 | 6.13528 | 49484.358 | 90.28 | | ^1A1 | 3 | 0.2438590 | 6.63574 | 53520.861 | 91.24 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1025483 | 2.79048 | 22506.742 | 98.82 | | ^3A1 | 2 | 0.2049599 | 5.57724 | 44983.497 | 98.07 | | ^3A1 | 3 | 0.2431134 | 6.61545 | 53357.229 | 97.55 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1611708 | 4.38568 | 35372.902 | 89.66 | | ^1B1 | 2 | 0.2511984 | 6.83546 | 55131.681 | 90.42 | | ^1B1 | 3 | 0.3283388 | 8.93455 | 72062.032 | 89.69 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1381603 | 3.75953 | 30322.681 | 98.36 | | ^3B1 | 2 | 0.2416300 | 6.57509 | 53031.656 | 97.61 | | ^3B1 | 3 | 0.3150381 | 8.57262 | 69142.866 | 97.68 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1611708 | 4.38568 | 35372.902 | 89.66 | | ^1B2 | 2 | 0.2511984 | 6.83546 | 55131.681 | 90.42 | | ^1B2 | 3 | 0.3283388 | 8.93455 | 72062.032 | 89.69 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1381603 | 3.75953 | 30322.681 | 98.36 | | ^3B2 | 2 | 0.2416300 | 6.57509 | 53031.656 | 97.61 | | ^3B2 | 3 | 0.3150381 | 8.57262 | 69142.866 | 97.68 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3232747 | 8.79675 | 70950.585 | 89.39 | | ^1A2 | 2 | 0.5146109 | 14.00327 | 112944.034 | 2.54 | | ^1A2 | 3 | 0.6495337 | 17.67471 | 142556.170 | 3.57 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3237945 | 8.81090 | 71064.687 | 97.54 | | ^3A2 | 2 | 0.5044029 | 13.72550 | 110703.648 | 0.00 | | ^3A2 | 3 | 0.6330841 | 17.22710 | 138945.906 | 0.50 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6011137166 2 ^1A1 -7.4923759666 3 ^1A1 -7.4739843085 1 ^3A1 -7.6152950322 2 ^3A1 -7.5128834012 3 ^3A1 -7.4747298707 1 ^1B1 -7.5566724929 2 ^1B1 -7.4666448725 3 ^1B1 -7.3895045145 1 ^3B1 -7.5796829942 2 ^3B1 -7.4762132905 3 ^3B1 -7.4028052156 1 ^1B2 -7.5566724929 2 ^1B2 -7.4666448725 3 ^1B2 -7.3895045145 1 ^3B2 -7.5796829942 2 ^3B2 -7.4762132905 3 ^3B2 -7.4028052156 1 ^1A2 -7.3945686415 2 ^1A2 -7.2032324066 3 ^1A2 -7.0683095854 1 ^3A2 -7.3940487517 2 ^3A2 -7.2134403565 3 ^3A2 -7.0847591584 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 278.663 44.797 Date and time (Linux) : Wed Oct 9 17:26:04 2019 Host name : nazare072.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 39 seconds Total wall time used in DALTON: 44.92 seconds Date and time (Linux) : Wed Oct 9 17:26:04 2019 Host name : nazare072.cluster