************************************************************************ *************** 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) : Sat Jan 18 07:26:54 2020 Host name : nazare109 * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-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-pVQZ 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 3.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" 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-pVQZ" 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 -0.38937234 Isotope 1 1 : 0.00000000 0.00000000 2.71062766 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-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 4.0000 120 105 ---------------------------------------------------------------------- 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 -0.3893723446 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.7106276554 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.371477 0.000000 1.000000 0.000000 IC 2.371477 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 213107.26 MHz ( 7.108493 cm-1) @ Nuclear repulsion energy : 0.967741935484 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 46 24 24 11 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 H s 71 32 H s 72 33 H s 73 34 H s 74 35 H pz 77 36 H pz 80 37 H pz 83 38 H dxx 84 39 H dyy 87 40 H dzz 89 41 H dxx 90 42 H dyy 93 43 H dzz 95 44 H fxxz 98 45 H fyyz 103 46 H fzzz 105 Symmetry B1 ( 2) 47 Li px 6 48 Li px 9 49 Li px 12 50 Li px 15 51 Li dxz 20 52 Li dxz 26 53 Li dxz 32 54 Li fxxx 36 55 Li fxyy 39 56 Li fxzz 41 57 Li fxxx 46 58 Li fxyy 49 59 Li fxzz 51 60 Li g500 58 61 Li g500 63 62 Li g500 65 63 H px 75 64 H px 78 65 H px 81 66 H dxz 86 67 H dxz 92 68 H fxxx 96 69 H fxyy 99 70 H fxzz 101 Symmetry B2 ( 3) 71 Li py 7 72 Li py 10 73 Li py 13 74 Li py 16 75 Li dyz 22 76 Li dyz 28 77 Li dyz 34 78 Li fxxy 37 79 Li fyyy 42 80 Li fyzz 44 81 Li fxxy 47 82 Li fyyy 52 83 Li fyzz 54 84 Li g500 60 85 Li g500 67 86 Li g500 69 87 H py 76 88 H py 79 89 H py 82 90 H dyz 88 91 H dyz 94 92 H fxxy 97 93 H fyyy 102 94 H fyzz 104 Symmetry A2 ( 4) 95 Li dxy 19 96 Li dxy 25 97 Li dxy 31 98 Li fxyz 40 99 Li fxyz 50 100 Li g500 57 101 Li g500 62 102 Li g500 64 103 H dxy 85 104 H dxy 91 105 H fxyz 100 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 1.54251062 3.92067068 13.07794967 Time used in DERHAM is 0.10 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% ) HERMIT - Megabytes written: 40.878 Time used in TWOINT is 2.50 seconds Total CPU time used in HERMIT: 2.83 seconds Total wall time used in HERMIT: 0.73 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 -2.482649 -0.579802 -0.170265 -0.071283 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) : Sat Jan 18 07:26:55 2020 Host name : nazare109 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 105 | 46 24 24 11 @ Number of basis functions 105 | 46 24 24 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.85 seconds WALL time used in FORMSUP is 0.29 seconds @ 1 -7.93644204657 7.50D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.964267 @ MULPOP Li 0.65; H -0.65; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.98339822739 1.56D-01 -4.70D-02 2 0 0 0 Virial theorem: -V/T = 1.995543 @ MULPOP Li 0.43; H -0.43; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.98696656928 2.41D-02 -3.57D-03 2 0 0 0 Virial theorem: -V/T = 2.001232 @ MULPOP Li 0.32; H -0.32; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.98709583045 3.56D-03 -1.29D-04 2 0 0 0 Virial theorem: -V/T = 2.001714 @ MULPOP Li 0.29; H -0.29; ----------------------------------------------------------------------------- @ 5 -7.98710060790 7.84D-04 -4.78D-06 2 0 0 0 Virial theorem: -V/T = 2.001654 @ MULPOP Li 0.29; H -0.29; ----------------------------------------------------------------------------- @ 6 -7.98710094795 1.80D-04 -3.40D-07 2 0 0 0 Virial theorem: -V/T = 2.001637 @ MULPOP Li 0.29; H -0.29; ----------------------------------------------------------------------------- @ 7 -7.98710096752 3.81D-05 -1.96D-08 2 0 0 0 Virial theorem: -V/T = 2.001633 @ MULPOP Li 0.29; H -0.29; ----------------------------------------------------------------------------- @ 8 -7.98710096836 2.77D-06 -8.39D-10 2 0 0 0 Virial theorem: -V/T = 2.001632 @ MULPOP Li 0.29; H -0.29; ----------------------------------------------------------------------------- @ 9 -7.98710096836 2.75D-07 -2.77D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.987100968361 2.75D-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 -2.44930716 -0.29922167 -0.00538980 0.05201170 0.05763227 0.14145164 0.16667795 0.17569841 0.22494956 0.32783945 0.39348197 0.41116979 0.45498574 0.50571645 0.55234511 0.65901063 0.74523125 0.81300338 0.96349374 0.99056469 1.23756712 1.23780297 2 B1 0.02904272 0.09890633 0.17426595 0.27905649 0.45715439 0.48633769 0.49222019 0.65350372 0.95387149 1.00176755 1.24096929 1.29323918 1.34198448 1.45233747 1.49568259 1.97244965 2.32970006 3.13462417 4.30597758 4.90517106 3 B2 0.02904272 0.09890633 0.17426595 0.27905649 0.45715439 0.48633769 0.49222019 0.65350372 0.95387149 1.00176755 1.24096929 1.29323918 1.34198448 1.45233747 1.49568259 1.97244965 2.32970006 3.13462417 4.30597758 4.90517106 4 A2 0.16667795 0.45498574 0.50571645 0.99056469 1.23756712 1.23780297 1.35427555 1.96771559 2.56742458 6.33695473 8.52483314 E(LUMO) : -0.00538980 au (symmetry 1) - E(HOMO) : -0.29922167 au (symmetry 1) ------------------------------------------ gap : 0.29383187 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.371 0.422 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.987100968361 @ Nuclear repulsion: 0.967741935484 @ Electronic energy: -8.954842903845 @ Final gradient norm: 0.000000274821 Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare109 INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 18Jan20 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 1.0025 -0.0057 -0.0071 0.0571 -0.0042 -0.0393 -0.0000 2 Li :s 0.0093 0.1765 -0.1011 -0.0220 -0.0604 -0.0611 -0.0000 3 Li :s 0.0246 0.0479 -8.5237 36.2474 1.4067 -24.8591 -0.0000 4 Li :s -0.0063 0.3996 15.0025 -64.6025 -2.1416 43.0178 0.0000 5 Li :s 0.0004 0.0289 -2.2488 6.7442 -0.1384 -3.1551 -0.0000 6 Li :pz -0.0214 0.0615 0.0327 0.0256 0.0364 0.0126 -0.0000 7 Li :pz 0.0364 0.1358 0.0821 0.0372 -0.0094 -0.1995 -0.0000 8 Li :pz 0.0026 0.0663 0.0341 0.4045 1.6311 0.9539 0.0000 9 Li :pz -0.0007 0.0085 0.4855 -0.0358 -1.5987 -0.5809 -0.0000 10 Li :dxx -0.0002 -0.0040 0.0280 -0.0579 -0.0451 0.2004 -0.4004 11 Li :dyy -0.0002 -0.0040 0.0280 -0.0579 -0.0451 0.2004 0.4004 12 Li :dzz -0.0019 0.0099 -0.0059 -0.0965 0.1085 -0.2899 -0.0000 13 Li :dxx -0.0054 -0.0113 -0.1330 0.2994 0.2047 -0.9212 1.7954 14 Li :dyy -0.0054 -0.0113 -0.1330 0.2994 0.2047 -0.9212 -1.7954 15 Li :dzz -0.0069 -0.0045 0.0034 0.4704 -0.3819 1.3189 0.0000 16 Li :dxx 0.0006 -0.0366 -1.6210 7.0951 0.1481 -4.5005 -0.9006 17 Li :dyy 0.0006 -0.0366 -1.6210 7.0951 0.1481 -4.5005 0.9006 18 Li :dzz 0.0003 -0.0213 -1.7114 6.9927 0.5096 -5.7953 -0.0000 19 Li :fxxz -0.0023 -0.0020 -0.0007 0.0034 0.0146 0.0168 -0.0139 20 Li :fyyz -0.0023 -0.0020 -0.0007 0.0034 0.0146 0.0168 0.0139 21 Li :fzzz -0.0033 0.0037 -0.0024 0.0047 0.0257 0.0163 0.0000 22 Li :fxxz -0.0032 -0.0042 0.0077 -0.0070 -0.0603 -0.0686 0.0434 23 Li :fyyz -0.0032 -0.0042 0.0077 -0.0070 -0.0603 -0.0686 -0.0434 24 Li :fzzz -0.0034 -0.0013 0.0036 -0.0048 -0.0347 -0.0458 -0.0000 25 Li :g500 0.0003 0.0000 0.0066 -0.0077 -0.0154 0.0600 -0.1368 26 Li :g500 0.0006 0.0001 0.0132 -0.0155 -0.0309 0.1201 0.0000 27 Li :g500 0.0008 0.0003 0.0025 -0.0290 0.0144 -0.0491 -0.1365 28 Li :g500 0.0003 0.0000 0.0066 -0.0077 -0.0154 0.0600 0.1368 29 Li :g500 0.0008 0.0003 0.0025 -0.0290 0.0144 -0.0491 0.1365 30 Li :g500 0.0002 0.0017 -0.0051 -0.0205 0.0355 -0.1092 -0.0000 31 H :s 0.0061 0.7641 0.1221 0.0086 0.1466 -0.1811 0.0000 32 H :s -0.0007 -0.0311 -0.0013 -0.0029 -0.0182 0.0491 0.0000 33 H :s 0.0048 -0.1222 -0.0112 0.0022 -0.0254 -0.1612 -0.0000 34 H :s -0.0000 0.0401 0.0987 -0.0297 -0.5470 0.4511 0.0000 35 H :pz 0.0012 0.0005 0.0043 -0.0024 -0.0089 0.0235 -0.0000 36 H :pz -0.0050 -0.0091 -0.0161 0.0103 0.0298 -0.0886 0.0000 37 H :pz -0.0027 0.0011 -0.0053 0.0069 0.0633 0.0496 -0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0857 0.0301 -0.0336 -0.0065 0.0182 2 Li :s 0.3403 0.0217 -0.0413 0.1564 0.2784 3 Li :s 62.0780 3.8583 -26.2106 -49.7940 -48.4483 4 Li :s -106.2960 -10.7590 40.0492 88.9946 83.3080 5 Li :s 6.9957 0.9175 -1.9349 -4.3988 -3.9693 6 Li :pz -0.0242 0.0474 -0.0919 -0.0135 0.0078 7 Li :pz -0.2980 -0.0424 -2.1416 0.7408 -0.1572 8 Li :pz 0.7334 -4.6224 -1.3356 1.1885 -1.1447 9 Li :pz -0.2838 1.1725 -0.1432 -0.0969 0.2473 10 Li :dxx -0.0135 0.1512 0.0775 0.1359 -0.4780 11 Li :dyy -0.0135 0.1512 0.0775 0.1359 -0.4780 12 Li :dzz -0.1772 -0.3875 -0.2685 -0.6979 0.4419 13 Li :dxx 0.1271 -0.6808 -0.3943 -0.7604 2.1479 14 Li :dyy 0.1271 -0.6808 -0.3943 -0.7604 2.1479 15 Li :dzz 0.9587 1.4345 1.2361 3.2717 -2.3228 16 Li :dxx 12.4432 1.4567 -4.8081 -10.7764 -10.8121 17 Li :dyy 12.4432 1.4567 -4.8081 -10.7764 -10.8121 18 Li :dzz 12.0642 -0.5991 -6.8232 -10.9550 -10.0907 19 Li :fxxz 0.0137 -0.0350 0.0505 -0.0215 -0.0209 20 Li :fyyz 0.0137 -0.0350 0.0505 -0.0215 -0.0209 21 Li :fzzz 0.0221 -0.0548 0.0626 -0.0254 -0.0277 22 Li :fxxz -0.0645 0.1588 -0.1448 0.0239 0.0820 23 Li :fyyz -0.0645 0.1588 -0.1448 0.0239 0.0820 24 Li :fzzz -0.0388 0.0370 -0.2384 0.0493 0.0740 25 Li :g500 0.0145 0.0536 0.0207 0.0424 -0.1725 26 Li :g500 0.0289 0.1072 0.0413 0.0848 -0.3449 27 Li :g500 -0.0334 -0.0561 -0.0785 -0.2123 -0.0144 28 Li :g500 0.0145 0.0536 0.0207 0.0424 -0.1725 29 Li :g500 -0.0334 -0.0561 -0.0785 -0.2123 -0.0144 30 Li :g500 -0.0436 -0.1269 -0.1059 -0.2563 0.1561 31 H :s -0.0367 0.3983 0.3024 0.1284 -0.1550 32 H :s 0.0040 0.0884 0.1199 -0.0038 0.0095 33 H :s -0.0637 -0.5271 -0.9684 0.4284 -0.2287 34 H :s -0.1841 5.2237 6.9106 -3.5781 1.6297 35 H :pz -0.0060 -0.0613 -0.1609 0.1824 -0.0788 36 H :pz 0.0180 0.2271 0.6170 -0.6897 0.2849 37 H :pz 0.0378 -0.3811 -0.3453 0.3373 -0.2275 41 H :dxx -0.0002 0.0429 0.0606 -0.0249 0.0148 42 H :dyy -0.0002 0.0429 0.0606 -0.0249 0.0148 43 H :dzz -0.0056 0.0553 0.0480 -0.0389 0.0317 44 H :fxxz -0.0018 -0.0232 -0.0611 0.0679 -0.0290 45 H :fyyz -0.0018 -0.0232 -0.0611 0.0679 -0.0290 46 H :fzzz -0.0023 -0.0220 -0.0611 0.0707 -0.0298 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0206 0.0710 -0.0267 -0.1025 -0.0278 0.0000 0.0218 2 Li :px 0.1764 -0.2796 -0.0618 -1.6727 -0.1643 -0.0000 0.1126 3 Li :px -0.4385 2.1076 -0.2537 2.8258 0.1630 -0.0000 0.0152 4 Li :px 1.2044 -1.3426 0.0985 -0.9816 -0.0456 0.0000 -0.0098 5 Li :dxz -0.0909 -0.0982 -0.7972 -0.0950 1.5945 -0.0000 -0.9688 6 Li :dxz 0.3998 0.4106 3.5759 0.5311 -7.3425 0.0000 4.5827 7 Li :dxz -0.1987 -0.3104 -1.7532 -0.0728 1.6164 -0.0000 -0.8641 8 Li :fxxx -0.0086 0.0294 0.0041 0.0755 0.0327 0.0812 0.0604 9 Li :fxyy -0.0086 0.0294 0.0041 0.0755 0.0327 -0.2436 0.0604 10 Li :fxzz -0.0103 0.0266 -0.0278 0.0886 -0.1022 0.0000 -0.2201 11 Li :fxxx 0.0215 -0.0652 -0.0140 -0.1897 -0.1140 -0.2625 -0.1962 12 Li :fxyy 0.0215 -0.0652 -0.0140 -0.1897 -0.1140 0.7876 -0.1962 13 Li :fxzz 0.0255 -0.0569 0.0804 -0.2290 0.4615 0.0000 0.7507 14 Li :g500 -0.0313 -0.0321 -0.2725 -0.0345 0.5554 0.0067 -0.3374 15 Li :g500 -0.0313 -0.0321 -0.2725 -0.0345 0.5554 -0.0201 -0.3374 16 Li :g500 -0.0312 -0.0320 -0.2716 -0.0361 0.5612 -0.0000 -0.3332 17 H :px -0.0003 0.0033 -0.0088 0.0061 -0.0523 -0.0000 -0.1136 18 H :px 0.0036 -0.0079 0.0257 -0.0282 0.1861 0.0000 0.4549 19 H :px 0.0028 0.0136 -0.0409 0.0137 -0.1727 -0.0000 -0.3063 21 H :dxz -0.0019 0.0001 -0.0082 0.0071 0.0046 -0.0000 -0.0249 22 H :fxxx -0.0002 0.0011 -0.0026 0.0027 -0.0202 0.0000 -0.0442 23 H :fxyy -0.0002 0.0011 -0.0026 0.0027 -0.0202 -0.0000 -0.0442 24 H :fxzz -0.0002 0.0009 -0.0028 0.0016 -0.0161 -0.0000 -0.0402 Orbital 8 9 10 1 Li :px -0.3412 -0.0042 -0.0495 2 Li :px 0.1846 -0.5435 -0.3787 3 Li :px -2.3636 0.1752 -0.0354 4 Li :px 0.6403 -0.0349 0.0084 5 Li :dxz 0.1409 1.4777 -2.7811 6 Li :dxz -0.3172 -6.3685 10.0635 7 Li :dxz 0.0225 0.5876 -1.3359 8 Li :fxxx -0.1723 -0.0013 -0.0107 9 Li :fxyy -0.1723 -0.0013 -0.0107 10 Li :fxzz -0.1847 -0.0060 0.1037 11 Li :fxxx 0.4781 0.0800 0.0762 12 Li :fxyy 0.4781 0.0800 0.0762 13 Li :fxzz 0.5136 -0.6207 -0.2297 14 Li :g500 0.0367 0.4796 -0.9743 15 Li :g500 0.0367 0.4796 -0.9743 16 Li :g500 0.0382 0.5013 -0.9780 17 H :px -0.0223 0.9944 0.3288 18 H :px 0.0854 -3.6606 -1.2182 19 H :px -0.0604 2.6560 0.9260 21 H :dxz -0.0090 -0.0003 -0.0244 22 H :fxxx -0.0086 0.3682 0.1234 23 H :fxyy -0.0086 0.3682 0.1234 24 H :fxzz -0.0071 0.3705 0.1208 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0206 0.0710 -0.0267 -0.1025 -0.0278 0.0000 0.0218 2 Li :py 0.1764 -0.2796 -0.0618 -1.6727 -0.1643 -0.0000 0.1126 3 Li :py -0.4385 2.1076 -0.2537 2.8258 0.1630 -0.0000 0.0152 4 Li :py 1.2044 -1.3426 0.0985 -0.9816 -0.0456 0.0000 -0.0098 5 Li :dyz -0.0909 -0.0982 -0.7972 -0.0950 1.5945 -0.0000 -0.9688 6 Li :dyz 0.3998 0.4106 3.5759 0.5311 -7.3425 0.0000 4.5827 7 Li :dyz -0.1987 -0.3104 -1.7532 -0.0728 1.6164 -0.0000 -0.8641 8 Li :fxxy -0.0086 0.0294 0.0041 0.0755 0.0327 -0.2436 0.0604 9 Li :fyyy -0.0086 0.0294 0.0041 0.0755 0.0327 0.0812 0.0604 10 Li :fyzz -0.0103 0.0266 -0.0278 0.0886 -0.1022 0.0000 -0.2201 11 Li :fxxy 0.0215 -0.0652 -0.0140 -0.1897 -0.1140 0.7876 -0.1962 12 Li :fyyy 0.0215 -0.0652 -0.0140 -0.1897 -0.1140 -0.2625 -0.1962 13 Li :fyzz 0.0255 -0.0569 0.0804 -0.2290 0.4615 0.0000 0.7507 14 Li :g500 -0.0313 -0.0321 -0.2725 -0.0345 0.5554 -0.0201 -0.3374 15 Li :g500 -0.0313 -0.0321 -0.2725 -0.0345 0.5554 0.0067 -0.3374 16 Li :g500 -0.0312 -0.0320 -0.2716 -0.0361 0.5612 0.0000 -0.3332 17 H :py -0.0003 0.0033 -0.0088 0.0061 -0.0523 -0.0000 -0.1136 18 H :py 0.0036 -0.0079 0.0257 -0.0282 0.1861 0.0000 0.4549 19 H :py 0.0028 0.0136 -0.0409 0.0137 -0.1727 -0.0000 -0.3063 21 H :dyz -0.0019 0.0001 -0.0082 0.0071 0.0046 0.0000 -0.0249 22 H :fxxy -0.0002 0.0011 -0.0026 0.0027 -0.0202 -0.0000 -0.0442 23 H :fyyy -0.0002 0.0011 -0.0026 0.0027 -0.0202 0.0000 -0.0442 24 H :fyzz -0.0002 0.0009 -0.0028 0.0016 -0.0161 -0.0000 -0.0402 Orbital 8 9 10 1 Li :py -0.3412 -0.0042 -0.0495 2 Li :py 0.1846 -0.5435 -0.3787 3 Li :py -2.3636 0.1752 -0.0354 4 Li :py 0.6403 -0.0349 0.0084 5 Li :dyz 0.1409 1.4777 -2.7811 6 Li :dyz -0.3172 -6.3685 10.0635 7 Li :dyz 0.0225 0.5876 -1.3359 8 Li :fxxy -0.1723 -0.0013 -0.0107 9 Li :fyyy -0.1723 -0.0013 -0.0107 10 Li :fyzz -0.1847 -0.0060 0.1037 11 Li :fxxy 0.4781 0.0800 0.0762 12 Li :fyyy 0.4781 0.0800 0.0762 13 Li :fyzz 0.5136 -0.6207 -0.2297 14 Li :g500 0.0367 0.4796 -0.9743 15 Li :g500 0.0367 0.4796 -0.9743 16 Li :g500 0.0382 0.5013 -0.9780 17 H :py -0.0223 0.9944 0.3288 18 H :py 0.0854 -3.6606 -1.2182 19 H :py -0.0604 2.6560 0.9260 21 H :dyz -0.0090 -0.0003 -0.0244 22 H :fxxy -0.0086 0.3682 0.1234 23 H :fyyy -0.0086 0.3682 0.1234 24 H :fyzz -0.0071 0.3705 0.1208 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8008 -1.6840 -0.7968 3.0955 0.0000 -0.0914 0.2374 2 Li :dxy 3.5909 7.8002 3.7590 -11.5142 -0.0000 0.3568 -0.8589 3 Li :dxy -1.8013 -1.6665 -0.7341 1.4464 0.0000 -0.0406 0.0907 4 Li :fxyz -0.0279 0.1544 -0.3659 -0.1458 0.0000 -0.4246 1.5277 5 Li :fxyz 0.0868 -0.5825 1.1437 0.0828 -0.0000 0.3223 -0.9788 6 Li :g500 -0.2736 -0.5878 -0.2766 1.0738 0.2887 -0.1400 0.0559 7 Li :g500 -0.2736 -0.5878 -0.2766 1.0738 -0.2887 -0.1400 0.0559 8 Li :g500 -0.2730 -0.5784 -0.3060 1.0792 -0.0000 0.6072 0.2505 10 H :dxy -0.0014 0.0051 -0.0055 -0.0020 -0.0000 -0.0364 0.0265 11 H :fxyz -0.0004 0.0007 -0.0036 0.0007 -0.0000 0.0157 0.0104 Orbital 8 9 10 1 Li :dxy -0.8272 -0.0566 0.1055 2 Li :dxy 9.9416 0.2200 -0.2914 3 Li :dxy -0.9608 -0.0105 0.0299 4 Li :fxyz 0.0039 -0.3154 0.1890 5 Li :fxyz -0.0074 -0.0273 -0.1009 6 Li :g500 -1.0976 0.0068 0.0174 7 Li :g500 -1.0976 0.0068 0.0174 8 Li :g500 -1.1012 -0.3328 0.1023 9 H :dxy -0.0008 -0.1533 -0.0502 10 H :dxy 0.0074 1.2419 -0.0700 11 H :fxyz -0.0033 0.0095 1.0124 Total CPU time used in SIRIUS : 1.46 seconds Total wall time used in SIRIUS : 0.45 seconds Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare109 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 -2.4493 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 : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster MP2 energy : -8.0161908477490762 Iter. 1: Coupled cluster CC2 energy : -8.0161867984714110 Iter. 2: Coupled cluster CC2 energy : -8.0162872021199281 Iter. 3: Coupled cluster CC2 energy : -8.0162932585667779 Iter. 4: Coupled cluster CC2 energy : -8.0162912641840443 Iter. 5: Coupled cluster CC2 energy : -8.0162918094846738 Iter. 6: Coupled cluster CC2 energy : -8.0162919494630867 Iter. 7: Coupled cluster CC2 energy : -8.0162919263307266 Iter. 8: Coupled cluster CC2 energy : -8.0162919277911797 CC2 energy converged to within 0.10D-07 is -8.016291927791 Final 2-norm of the CC vector function: 2.72648131D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9871009684 Total MP2 energy: -8.0161908477 Total CC2 energy: -8.0162919278 +--------------------------------------------+ ! 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: 1700 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 0.1414505407 3.8490650100 2 0.2263236406 6.1585795398 3 0.2424031384 6.5961249326 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.874841387078487 @@ 1 2 -7.789968287203315 @@ 1 3 -7.773888789396060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6191 % Double Excitation Contribution : 4.3809 % ||T1||/||T2|| : 4.6718 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 | | 0.866725 | | 1 1 | 2 1 | 2 | | 0.342151 | | 1 1 | 3 1 | 3 | | 0.240821 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.084402 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.046751 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.101188 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.061225 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.063077 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.049910 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.042838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195570 Printed all double excitations greater than 0.041861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6805 % Double Excitation Contribution : 4.3195 % ||T1||/||T2|| : 4.7064 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 | | -0.214601 | | 1 1 | 2 1 | 2 | | 0.793906 | | 1 1 | 3 1 | 3 | | -0.469120 | | 1 1 | 6 1 | 6 | | -0.210126 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.072458 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.056571 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.083731 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.054224 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.071204 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.056142 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.043010 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.042906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195633 Printed all double excitations greater than 0.041567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0950 % Double Excitation Contribution : 3.9050 % ||T1||/||T2|| : 4.9607 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 | | -0.395699 | | 1 1 | 2 1 | 2 | | 0.342178 | | 1 1 | 3 1 | 3 | | 0.800349 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.048614 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.040247 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.079545 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.060265 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.071198 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.052435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.196056 Printed all double excitations greater than 0.039522 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 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 0.1222905485 3.3276951008 2 0.2108094928 5.7364181042 3 0.2343343957 6.3765632744 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.894001379277636 @@ 1 2 -7.805482434971700 @@ 1 3 -7.781957532112377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4818 % Double Excitation Contribution (+/-): 0.0000 % / 0.5182 % ||T1||/||T2|| : 13.8557 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 | | 0.820614 | | 1 1 | 2 1 | 2 | | 0.285912 | | 1 1 | 3 1 | 3 | | 0.370494 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.022873 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.025959 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.026116 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.023848 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.019844 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.014614 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.019255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.014397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2684 % Double Excitation Contribution (+/-): 0.0000 % / 0.7316 % ||T1||/||T2|| : 11.6483 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 | | -0.610493 | | 1 1 | 3 1 | 3 | | 0.646563 | | 1 1 | 4 1 | 4 | | -0.217334 | | 1 1 | 7 1 | 7 | | 0.269499 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023649 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.033248 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027466 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.022986 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.024531 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.021474 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.020522 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.021439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.199267 Printed all double excitations greater than 0.017107 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8882 % Double Excitation Contribution (+/-): 0.0000 % / 1.1118 % ||T1||/||T2|| : 9.4310 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 | | -0.536347 | | 1 1 | 2 1 | 2 | | 0.602168 | | 1 1 | 3 1 | 3 | | 0.405501 | | 1 1 | 4 1 | 4 | | -0.236906 | | 1 1 | 6 1 | 6 | | -0.286147 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030206 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.053290 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032264 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.029173 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.021895 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.027842 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.021891 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.024173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198885 Printed all double excitations greater than 0.021088 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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 0.1769653543 4.8154722472 2 0.2541190998 6.9149324609 3 0.3007197388 8.1830003534 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.839326573508153 @@ 2 2 -7.762172827948871 @@ 2 3 -7.715572188941494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1622 % Double Excitation Contribution : 4.8378 % ||T1||/||T2|| : 4.4352 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 | | 0.786964 | | 2 1 | 2 1 | 2 | | 0.525001 | | 2 1 | 3 1 | 3 | | -0.197308 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.080712 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.079650 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.066648 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.062387 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.052645 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.055596 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.048564 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.047088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195102 Printed all double excitations greater than 0.043990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3844 % Double Excitation Contribution : 4.6156 % ||T1||/||T2|| : 4.5459 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 | | -0.564076 | | 2 1 | 2 1 | 2 | | 0.756036 | | 2 1 | 4 1 | 4 | | -0.235069 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058118 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.065186 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.043704 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.055728 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.043369 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.071015 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.072569 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.059022 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.058054 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.049669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.195330 Printed all double excitations greater than 0.042968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8601 % Double Excitation Contribution : 4.1399 % ||T1||/||T2|| : 4.8120 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 | | 0.948790 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.068417 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.082025 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.065584 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.086246 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.064259 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.046792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.195816 Printed all double excitations greater than 0.040693 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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 0.1614920234 4.3944214968 2 0.2486651852 6.7665238947 3 0.2862024354 7.7879644324 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.854799904347098 @@ 2 2 -7.767626742571434 @@ 2 3 -7.730089492359782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3886 % Double Excitation Contribution (+/-): 0.0000 % / 0.6114 % ||T1||/||T2|| : 12.7504 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 | | 0.714344 | | 2 1 | 2 1 | 2 | | 0.570497 | | 2 1 | 3 1 | 3 | | -0.329857 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.025958 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.028546 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.021877 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.025251 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.021049 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.015651 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.016898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199388 Printed all double excitations greater than 0.015638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9425 % Double Excitation Contribution (+/-): 0.0000 % / 1.0575 % ||T1||/||T2|| : 9.6726 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 | | 0.682190 | | 2 1 | 2 1 | 2 | | -0.631256 | | 2 1 | 3 1 | 3 | | 0.239391 | | 2 1 | 4 1 | 4 | | 0.229133 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035275 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.038973 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028768 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.033526 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027834 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.027179 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.028046 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.021408 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.022898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1624 % Double Excitation Contribution (+/-): 0.0000 % / 0.8376 % ||T1||/||T2|| : 10.8805 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 | | 0.409914 | | 2 1 | 3 1 | 3 | | 0.875770 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.019230 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.022558 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.018935 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.021035 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.034956 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.034092 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.025915 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.025958 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.026204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199161 Printed all double excitations greater than 0.018304 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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 0.1769653543 4.8154722472 2 0.2541190998 6.9149324609 3 0.3007197388 8.1830003534 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.839326573508148 @@ 3 2 -7.762172827948866 @@ 3 3 -7.715572188941489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1622 % Double Excitation Contribution : 4.8378 % ||T1||/||T2|| : 4.4352 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 | | 0.786964 | | 3 1 | 2 1 | 2 | | 0.525001 | | 3 1 | 3 1 | 3 | | -0.197308 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.080712 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.079650 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.066648 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.062387 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.052645 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.055596 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.048564 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.047088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195102 Printed all double excitations greater than 0.043990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3844 % Double Excitation Contribution : 4.6156 % ||T1||/||T2|| : 4.5459 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 | | -0.564076 | | 3 1 | 2 1 | 2 | | 0.756036 | | 3 1 | 4 1 | 4 | | -0.235069 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058118 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.065186 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.043704 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.055728 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.043369 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.071015 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.072569 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.059022 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.058054 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.049669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.195330 Printed all double excitations greater than 0.042968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8601 % Double Excitation Contribution : 4.1399 % ||T1||/||T2|| : 4.8120 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 | | 0.948790 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.068417 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.082025 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.065584 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.086246 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.064259 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.046792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.195816 Printed all double excitations greater than 0.040693 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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 0.1614920234 4.3944214968 2 0.2486651852 6.7665238947 3 0.2862024354 7.7879644324 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.854799904347098 @@ 3 2 -7.767626742571433 @@ 3 3 -7.730089492359779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3886 % Double Excitation Contribution (+/-): 0.0000 % / 0.6114 % ||T1||/||T2|| : 12.7504 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 | | 0.714344 | | 3 1 | 2 1 | 2 | | 0.570497 | | 3 1 | 3 1 | 3 | | -0.329857 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.025958 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.028546 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.021877 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.025251 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.021049 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.015651 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.016898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199388 Printed all double excitations greater than 0.015638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9425 % Double Excitation Contribution (+/-): 0.0000 % / 1.0575 % ||T1||/||T2|| : 9.6726 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 | | 0.682190 | | 3 1 | 2 1 | 2 | | -0.631256 | | 3 1 | 3 1 | 3 | | 0.239391 | | 3 1 | 4 1 | 4 | | 0.229133 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035275 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.038973 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028768 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.033526 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027834 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.027179 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.028046 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.021408 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.022898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1624 % Double Excitation Contribution (+/-): 0.0000 % / 0.8376 % ||T1||/||T2|| : 10.8805 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 | | 0.409914 | | 3 1 | 3 1 | 3 | | 0.875770 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.019230 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.022558 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.018935 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.021035 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.034956 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.034092 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.025915 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.025958 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.026204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199161 Printed all double excitations greater than 0.018304 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2984237830 8.1205242178 2 0.5606947033 15.2572789950 3 0.5813191658 15.8184991688 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.717868144746909 @@ 4 2 -7.455597224525825 @@ 4 3 -7.434972762007028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3948 % Double Excitation Contribution : 4.6052 % ||T1||/||T2|| : 4.5513 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 | | 0.967611 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.090214 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.092218 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.079630 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.075196 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.064465 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.043108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.195341 Printed all double excitations greater than 0.042919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7081 % Double Excitation Contribution : 5.2919 % ||T1||/||T2|| : 4.2305 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 | | 0.803311 | | 4 1 | 3 1 | 3 | | 0.529731 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.049355 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.072098 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.071212 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.061559 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.056024 | | 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.047443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194636 Printed all double excitations greater than 0.046008 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2307 % Double Excitation Contribution : 4.7693 % ||T1||/||T2|| : 4.4685 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 | | 0.543008 | | 4 1 | 3 1 | 3 | | -0.806866 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.050782 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.055678 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.052770 | | 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.054626 | | 4 1 1 1 | 3 9 1 1 | 3 9 | 667 | -0.058485 | | 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.053151 | | 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | -0.057312 | | 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | -0.046241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195172 Printed all double excitations greater than 0.043677 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2994487232 8.1484142594 2 0.5616583655 15.2835015783 3 0.5799459248 15.7811313808 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.716843204544557 @@ 4 2 -7.454633562294170 @@ 4 3 -7.436346002988050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0889 % Double Excitation Contribution (+/-): 0.0000 % / 0.9111 % ||T1||/||T2|| : 10.4284 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 | | 0.985286 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.040310 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.042773 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.033744 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.037128 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.030907 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.022728 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.022340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.019091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1560 % Double Excitation Contribution (+/-): 0.0000 % / 0.8440 % ||T1||/||T2|| : 10.8390 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 | | 0.743644 | | 4 1 | 3 1 | 3 | | 0.644906 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030182 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.030522 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.026079 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.024877 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.020801 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.019109 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.020586 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.018496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1454 % Double Excitation Contribution (+/-): 0.0000 % / 0.8546 % ||T1||/||T2|| : 10.7710 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 | | -0.651597 | | 4 1 | 3 1 | 3 | | 0.748721 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.028906 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.029176 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.024110 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.023867 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.019814 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.025646 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.026282 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.021021 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.021877 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.019777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199144 Printed all double excitations greater than 0.018489 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -8.0162919277911797 Iter. 1: Coupled cluster CCSD energy : -8.0210924604874094 Iter. 2: Coupled cluster CCSD energy : -8.0237994651790139 Iter. 3: Coupled cluster CCSD energy : -8.0238931647166361 Iter. 4: Coupled cluster CCSD energy : -8.0239307003890445 Iter. 5: Coupled cluster CCSD energy : -8.0239455556126895 Iter. 6: Coupled cluster CCSD energy : -8.0239454994299635 Iter. 7: Coupled cluster CCSD energy : -8.0239443785492881 Iter. 8: Coupled cluster CCSD energy : -8.0239459854664119 Iter. 9: Coupled cluster CCSD energy : -8.0239459953799273 CCSD energy converged to within 0.10D-07 is -8.023945995380 Final 2-norm of the CC vector function: 7.83209452D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9871009684 Total RSTAR energy: -8.0162919278 Total CCSD energy: -8.0239459954 +--------------------------------------------+ ! 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: 1700 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 0.1322104294 3.5976287918 2 0.2192619163 5.9664202479 3 0.2361476071 6.4259032677 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.891735565950906 @@ 1 2 -7.804684079049268 @@ 1 3 -7.787798388255784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1923 % Double Excitation Contribution : 9.8077 % ||T1||/||T2|| : 3.0325 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 | | 0.835717 | | 1 1 | 2 1 | 2 | | 0.335096 | | 1 1 | 3 1 | 3 | | 0.245139 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098105 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.134297 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.096758 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101635 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.077826 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.079891 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.074735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.189939 Printed all double excitations greater than 0.062634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2164 % Double Excitation Contribution : 8.7836 % ||T1||/||T2|| : 3.2225 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 | | 0.758430 | | 1 1 | 3 1 | 3 | | -0.490787 | | 1 1 | 6 1 | 6 | | -0.205846 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083974 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.077025 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.091239 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.075595 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.095687 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.081427 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.063052 | | 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.065966 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.061660 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.074721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.191015 Printed all double excitations greater than 0.059274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9487 % Double Excitation Contribution : 8.0513 % ||T1||/||T2|| : 3.3794 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 | | -0.418103 | | 1 1 | 2 1 | 2 | | 0.360372 | | 1 1 | 3 1 | 3 | | 0.751277 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.058078 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.094682 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.084658 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.104753 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.076579 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.066736 | | 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | 0.062201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.191780 Printed all double excitations greater than 0.056750 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 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 0.1186313025 3.2281219513 2 0.2064440813 5.6176292144 3 0.2294001491 6.2422955942 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.905314692891565 @@ 1 2 -7.817501914071248 @@ 1 3 -7.794545846309008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6657 % Double Excitation Contribution (+/-): 0.0000 % / 1.3343 % ||T1||/||T2|| : 8.5992 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 | | 0.826329 | | 1 1 | 2 1 | 2 | | 0.301151 | | 1 1 | 3 1 | 3 | | 0.352757 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.031361 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036725 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041727 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037623 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.032467 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.026661 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.036775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2668 % Double Excitation Contribution (+/-): 0.0000 % / 1.7332 % ||T1||/||T2|| : 7.5296 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 | | -0.624360 | | 1 1 | 3 1 | 3 | | 0.644603 | | 1 1 | 4 1 | 4 | | -0.212928 | | 1 1 | 7 1 | 7 | | 0.259186 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034097 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040580 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.043337 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033924 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.040603 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.034378 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.026475 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.028351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198259 Printed all double excitations greater than 0.026330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8368 % Double Excitation Contribution (+/-): 0.0000 % / 2.1632 % ||T1||/||T2|| : 6.7251 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 | | -0.527559 | | 1 1 | 2 1 | 2 | | 0.573116 | | 1 1 | 3 1 | 3 | | 0.450303 | | 1 1 | 4 1 | 4 | | -0.231734 | | 1 1 | 6 1 | 6 | | -0.280789 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.036744 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.060950 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040825 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040896 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031102 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.031744 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.033635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197825 Printed all double excitations greater than 0.029416 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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 0.1680387287 4.5725664095 2 0.2474089019 6.7323386861 3 0.2922856391 7.9534968236 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.855907266653617 @@ 2 2 -7.776537093497074 @@ 2 3 -7.731660356316678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0577 % Double Excitation Contribution : 9.9423 % ||T1||/||T2|| : 3.0097 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 | | 0.752736 | | 2 1 | 2 1 | 2 | | 0.522522 | | 2 1 | 3 1 | 3 | | -0.204219 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.092425 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.098779 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.085476 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.093305 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076440 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.067585 | | 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070277 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.069468 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.070173 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.065877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.189797 Printed all double excitations greater than 0.063063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9714 % Double Excitation Contribution : 9.0286 % ||T1||/||T2|| : 3.1743 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 | | -0.572271 | | 2 1 | 2 1 | 2 | | 0.719752 | | 2 1 | 4 1 | 4 | | -0.234286 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063545 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.074319 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.076540 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065626 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.085957 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.090678 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.080659 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.085238 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070422 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.067725 | | 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.190758 Printed all double excitations greater than 0.060095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9316 % Double Excitation Contribution : 9.0684 % ||T1||/||T2|| : 3.1666 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 | | 0.919132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.098932 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.118075 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.097639 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.126676 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.099574 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.071144 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.068381 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.084118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.190716 Printed all double excitations greater than 0.060228 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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 0.1551036332 4.2205845553 2 0.2429834241 6.6119153093 3 0.2793839032 7.6024227324 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.868842362180596 @@ 2 2 -7.780962571300998 @@ 2 3 -7.744562092165745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1646 % Double Excitation Contribution (+/-): 0.0000 % / 1.8354 % ||T1||/||T2|| : 7.3132 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 | | 0.712730 | | 2 1 | 2 1 | 2 | | 0.571231 | | 2 1 | 3 1 | 3 | | -0.317035 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038238 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042078 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035087 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040754 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.033812 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029231 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030884 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.028824 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.031014 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8002 % Double Excitation Contribution (+/-): 0.0000 % / 2.1998 % ||T1||/||T2|| : 6.6677 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 | | 0.673993 | | 2 1 | 2 1 | 2 | | -0.637859 | | 2 1 | 3 1 | 3 | | 0.216269 | | 2 1 | 4 1 | 4 | | 0.236625 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039334 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.044526 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036106 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.045480 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039103 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029983 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035752 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.038686 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.032059 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197788 Printed all double excitations greater than 0.029663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9271 % Double Excitation Contribution (+/-): 0.0000 % / 2.0729 % ||T1||/||T2|| : 6.8733 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 | | 0.373084 | | 2 1 | 3 1 | 3 | | 0.884874 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.050516 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051397 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.040922 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.045828 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.041977 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033696 | | 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.032797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197916 Printed all double excitations greater than 0.028795 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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 0.1680387287 4.5725664095 2 0.2474089019 6.7323386861 3 0.2922856391 7.9534968236 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.855907266653617 @@ 3 2 -7.776537093497075 @@ 3 3 -7.731660356316686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0577 % Double Excitation Contribution : 9.9423 % ||T1||/||T2|| : 3.0097 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 | | 0.752736 | | 3 1 | 2 1 | 2 | | 0.522522 | | 3 1 | 3 1 | 3 | | -0.204219 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.092425 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.098779 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.085476 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.093305 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076440 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.067585 | | 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070277 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.069468 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.070173 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.065877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.189797 Printed all double excitations greater than 0.063063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9714 % Double Excitation Contribution : 9.0286 % ||T1||/||T2|| : 3.1743 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 | | -0.572271 | | 3 1 | 2 1 | 2 | | 0.719752 | | 3 1 | 4 1 | 4 | | -0.234286 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063545 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.074319 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.076540 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065626 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.085957 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.090678 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.080659 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.085238 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070422 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.067725 | | 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.190758 Printed all double excitations greater than 0.060095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9316 % Double Excitation Contribution : 9.0684 % ||T1||/||T2|| : 3.1666 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 | | 0.919132 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.098932 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.118075 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.097639 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.126676 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.099574 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.071144 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.068381 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.084118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.190716 Printed all double excitations greater than 0.060228 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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 0.1551036332 4.2205845553 2 0.2429834241 6.6119153093 3 0.2793839032 7.6024227324 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.868842362180596 @@ 3 2 -7.780962571301001 @@ 3 3 -7.744562092165748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1646 % Double Excitation Contribution (+/-): 0.0000 % / 1.8354 % ||T1||/||T2|| : 7.3132 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 | | 0.712730 | | 3 1 | 2 1 | 2 | | 0.571231 | | 3 1 | 3 1 | 3 | | -0.317035 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038238 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042078 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035087 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040754 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.033812 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029231 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030884 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.028824 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.031014 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8002 % Double Excitation Contribution (+/-): 0.0000 % / 2.1998 % ||T1||/||T2|| : 6.6677 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 | | 0.673993 | | 3 1 | 2 1 | 2 | | -0.637859 | | 3 1 | 3 1 | 3 | | 0.216269 | | 3 1 | 4 1 | 4 | | 0.236625 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039334 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.044526 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036106 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.045480 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039103 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029983 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035752 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.038686 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.032059 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197788 Printed all double excitations greater than 0.029663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9271 % Double Excitation Contribution (+/-): 0.0000 % / 2.0729 % ||T1||/||T2|| : 6.8733 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 | | 0.373084 | | 3 1 | 3 1 | 3 | | 0.884874 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.050516 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051397 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.040922 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.045828 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.041977 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033696 | | 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.032797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197916 Printed all double excitations greater than 0.028795 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 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 0.2910435656 7.9196982847 2 0.5389426469 14.6653754308 3 0.5638516105 15.3431828114 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.732902429804169 @@ 4 2 -7.485003348521298 @@ 4 3 -7.460094384854474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8347 % Double Excitation Contribution : 9.1653 % ||T1||/||T2|| : 3.1481 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 | | 0.943658 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.109839 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.119850 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.101943 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.115818 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.095911 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.080699 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.067620 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.085523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.190614 Printed all double excitations greater than 0.060548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.2333 % Double Excitation Contribution : 45.7667 % ||T1||/||T2|| : 1.0886 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 | | 0.400657 | | 4 1 | 3 1 | 3 | | 0.603123 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.171872 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.189127 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.171310 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.189127 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.194469 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.190521 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.171310 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.190521 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.152718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9043 Printed all single excitations greater than 0.147286 Printed all double excitations greater than 0.135302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.7653 % Double Excitation Contribution : 25.2347 % ||T1||/||T2|| : 1.7213 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 | | 0.843734 | | 4 1 | 3 1 | 3 | | -0.175484 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.139865 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.130488 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.130465 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.130487 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.109109 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.130464 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.109109 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.107566 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.109241 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.113423 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.102052 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.102837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.172934 Printed all double excitations greater than 0.100468 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 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 0.2908977976 7.9157317353 2 0.5524409200 15.0326821280 3 0.5710987076 15.5403863535 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.733048197816311 @@ 4 2 -7.471505075359678 @@ 4 3 -7.452847287811187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6984 % Double Excitation Contribution (+/-): 0.0000 % / 2.3016 % ||T1||/||T2|| : 6.5152 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 | | 0.978040 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.056154 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.061394 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.051629 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.059515 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.049285 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041965 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.034721 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.044282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197685 Printed all double excitations greater than 0.030342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6719 % Double Excitation Contribution (+/-): 0.0000 % / 2.3281 % ||T1||/||T2|| : 6.4771 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 | | 0.762024 | | 4 1 | 3 1 | 3 | | 0.610291 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.044241 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.046965 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.041404 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043604 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.035222 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.034543 | | 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.035812 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.034097 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.035469 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.031151 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.032400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197658 Printed all double excitations greater than 0.030517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7159 % Double Excitation Contribution (+/-): 0.0000 % / 2.2841 % ||T1||/||T2|| : 6.5406 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 | | -0.614790 | | 4 1 | 3 1 | 3 | | 0.769815 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.036181 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.039059 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.033929 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.036968 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.030540 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.041774 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.045310 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.037425 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.042992 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.035475 | | 4 1 1 1 | 10 9 1 1 | 10 9 | (-) 674 | 0.030343 | | 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.032094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.197703 Printed all double excitations greater than 0.030227 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -8.0239459953799273 Iter. 1: Coupled cluster CC3 energy : -8.0239459840570309 Iter. 2: Coupled cluster CC3 energy : -8.0239459909140400 CC3 energy converged to within 0.10D-07 is -8.023945990914 Final 2-norm of the CC vector function: 1.33007567D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9871009684 Total RSTAR energy: -8.0239459954 Total CC3 energy: -8.0239459909 +--------------------------------------------+ ! 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: 1700 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= 0.236148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1322105759 3.5976327787 2 0.2192619134 5.9664201671 3 0.2361476198 6.4259036115 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.891735414968674 @@ 1 2 -7.804684077551145 @@ 1 3 -7.787798371154623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1923 % Double Excitation Contribution : 9.8077 % ||T1||/||T2|| : 3.0325 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 | | 0.835717 | | 1 1 | 2 1 | 2 | | 0.335096 | | 1 1 | 3 1 | 3 | | 0.245139 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098105 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.134297 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.096758 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101635 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.077826 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.079891 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.074735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.189939 Printed all double excitations greater than 0.062634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2164 % Double Excitation Contribution : 8.7836 % ||T1||/||T2|| : 3.2225 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 | | 0.758428 | | 1 1 | 3 1 | 3 | | -0.490789 | | 1 1 | 6 1 | 6 | | -0.205845 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083974 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.077026 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.091239 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.075595 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.095687 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.081427 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.063052 | | 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.065966 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.061661 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.074721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.191015 Printed all double excitations greater than 0.059274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9487 % Double Excitation Contribution : 8.0513 % ||T1||/||T2|| : 3.3794 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 | | -0.418104 | | 1 1 | 2 1 | 2 | | 0.360376 | | 1 1 | 3 1 | 3 | | 0.751275 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.058079 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.094682 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.084657 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.104752 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.076579 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.066736 | | 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | 0.062201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.191780 Printed all double excitations greater than 0.056750 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= 0.236148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132211 3.597633 2 0.219262 5.966420 3 0.236148 6.425904 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 -7.787798371154728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1923 % Double Excitation Contribution : 9.8077 % ||T1||/||T2|| : 3.0325 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 | | 0.835717 | | 1 1 | 2 1 | 2 | | 0.335096 | | 1 1 | 3 1 | 3 | | 0.245139 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098105 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.134297 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.096758 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101635 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.077826 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.079891 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.074735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.189939 Printed all double excitations greater than 0.062634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2164 % Double Excitation Contribution : 8.7836 % ||T1||/||T2|| : 3.2225 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 | | 0.758428 | | 1 1 | 3 1 | 3 | | -0.490789 | | 1 1 | 6 1 | 6 | | -0.205845 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083974 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.077026 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.091239 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.075595 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.095687 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.081427 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.063052 | | 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.065966 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.061661 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.074721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.191015 Printed all double excitations greater than 0.059274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9487 % Double Excitation Contribution : 8.0513 % ||T1||/||T2|| : 3.3794 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 | | -0.418104 | | 1 1 | 2 1 | 2 | | 0.360376 | | 1 1 | 3 1 | 3 | | 0.751275 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.058079 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.094682 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.084657 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.104752 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.076579 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.066736 | | 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | 0.062201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.191780 Printed all double excitations greater than 0.056750 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= 0.219262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132211 3.597633 2 0.219262 5.966420 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 -7.804684077550699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1923 % Double Excitation Contribution : 9.8077 % ||T1||/||T2|| : 3.0325 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 | | 0.835717 | | 1 1 | 2 1 | 2 | | 0.335096 | | 1 1 | 3 1 | 3 | | 0.245139 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098105 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.134297 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.096758 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101635 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.077826 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.079891 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.074735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.189939 Printed all double excitations greater than 0.062634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2164 % Double Excitation Contribution : 8.7836 % ||T1||/||T2|| : 3.2225 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 | | 0.758428 | | 1 1 | 3 1 | 3 | | -0.490789 | | 1 1 | 6 1 | 6 | | -0.205845 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083974 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.077026 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.091239 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.075595 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.095687 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.081427 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.063052 | | 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.065966 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.061661 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.074721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.191015 Printed all double excitations greater than 0.059274 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.132211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132211 3.597633 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 -7.891735414968670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1923 % Double Excitation Contribution : 9.8077 % ||T1||/||T2|| : 3.0325 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 | | 0.835717 | | 1 1 | 2 1 | 2 | | 0.335096 | | 1 1 | 3 1 | 3 | | 0.245139 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098105 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.134297 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.096758 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101635 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.077826 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.079891 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.074735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.189939 Printed all double excitations greater than 0.062634 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 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= 0.229400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1186312551 3.2281206619 2 0.2064442840 5.6176347292 3 0.2294002041 6.2422970923 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.905314735811371 @@ 1 2 -7.817501706940353 @@ 1 3 -7.794545786790079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6657 % Double Excitation Contribution (+/-): 0.0000 % / 1.3343 % ||T1||/||T2|| : 8.5992 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 | | 0.826329 | | 1 1 | 2 1 | 2 | | 0.301152 | | 1 1 | 3 1 | 3 | | 0.352756 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.031361 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036725 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041727 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037623 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.032467 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.026661 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.036775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2668 % Double Excitation Contribution (+/-): 0.0000 % / 1.7332 % ||T1||/||T2|| : 7.5296 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 | | -0.624361 | | 1 1 | 3 1 | 3 | | 0.644602 | | 1 1 | 4 1 | 4 | | -0.212928 | | 1 1 | 7 1 | 7 | | 0.259186 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034097 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040580 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.043337 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033924 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.040603 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.034378 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.026475 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.028351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198259 Printed all double excitations greater than 0.026330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8368 % Double Excitation Contribution (+/-): 0.0000 % / 2.1632 % ||T1||/||T2|| : 6.7251 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 | | -0.527560 | | 1 1 | 2 1 | 2 | | 0.573113 | | 1 1 | 3 1 | 3 | | 0.450305 | | 1 1 | 4 1 | 4 | | -0.231734 | | 1 1 | 6 1 | 6 | | -0.280788 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.036744 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.060951 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040825 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040896 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031102 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.031743 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.033635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197825 Printed all double excitations greater than 0.029416 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= 0.229400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118631 3.228121 2 0.206444 5.617635 3 0.229400 6.242297 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 -7.794545786790101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6657 % Double Excitation Contribution (+/-): 0.0000 % / 1.3343 % ||T1||/||T2|| : 8.5992 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 | | 0.826329 | | 1 1 | 2 1 | 2 | | 0.301152 | | 1 1 | 3 1 | 3 | | 0.352756 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.031361 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036725 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041727 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037623 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.032467 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.026661 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.036775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2668 % Double Excitation Contribution (+/-): 0.0000 % / 1.7332 % ||T1||/||T2|| : 7.5296 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 | | -0.624361 | | 1 1 | 3 1 | 3 | | 0.644602 | | 1 1 | 4 1 | 4 | | -0.212928 | | 1 1 | 7 1 | 7 | | 0.259186 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034097 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040580 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.043337 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033924 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.040603 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.034378 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.026475 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.028351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198259 Printed all double excitations greater than 0.026330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8368 % Double Excitation Contribution (+/-): 0.0000 % / 2.1632 % ||T1||/||T2|| : 6.7251 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 | | -0.527560 | | 1 1 | 2 1 | 2 | | 0.573113 | | 1 1 | 3 1 | 3 | | 0.450305 | | 1 1 | 4 1 | 4 | | -0.231734 | | 1 1 | 6 1 | 6 | | -0.280788 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.036744 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.060951 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040825 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040896 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031102 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.031743 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.033635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197825 Printed all double excitations greater than 0.029416 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= 0.206444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118631 3.228121 2 0.206444 5.617635 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 -7.817501706940321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6657 % Double Excitation Contribution (+/-): 0.0000 % / 1.3343 % ||T1||/||T2|| : 8.5992 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 | | 0.826329 | | 1 1 | 2 1 | 2 | | 0.301152 | | 1 1 | 3 1 | 3 | | 0.352756 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.031361 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036725 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041727 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037623 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.032467 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.026661 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.036775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2668 % Double Excitation Contribution (+/-): 0.0000 % / 1.7332 % ||T1||/||T2|| : 7.5296 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 | | -0.624361 | | 1 1 | 3 1 | 3 | | 0.644602 | | 1 1 | 4 1 | 4 | | -0.212928 | | 1 1 | 7 1 | 7 | | 0.259186 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034097 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040580 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.043337 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033924 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.040603 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.034378 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.026475 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.028351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198259 Printed all double excitations greater than 0.026330 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118631 3.228121 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 -7.905314735811370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6657 % Double Excitation Contribution (+/-): 0.0000 % / 1.3343 % ||T1||/||T2|| : 8.5992 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 | | 0.826329 | | 1 1 | 2 1 | 2 | | 0.301152 | | 1 1 | 3 1 | 3 | | 0.352756 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.031361 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036725 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041727 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037623 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.032467 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.026661 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.036775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023102 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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= 0.292286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1680387795 4.5725677912 2 0.2474089550 6.7323401328 3 0.2922856870 7.9534981288 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.855907211410744 @@ 2 2 -7.776537035866934 @@ 2 3 -7.731660303885869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0577 % Double Excitation Contribution : 9.9423 % ||T1||/||T2|| : 3.0097 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 | | 0.752736 | | 2 1 | 2 1 | 2 | | 0.522522 | | 2 1 | 3 1 | 3 | | -0.204219 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.092425 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.098779 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.085476 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.093305 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076440 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.067585 | | 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070277 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.069468 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.070173 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.065877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.189797 Printed all double excitations greater than 0.063063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9714 % Double Excitation Contribution : 9.0286 % ||T1||/||T2|| : 3.1743 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 | | -0.572271 | | 2 1 | 2 1 | 2 | | 0.719752 | | 2 1 | 4 1 | 4 | | -0.234286 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063545 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.074319 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.076540 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065626 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.085957 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.090678 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.080659 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.085238 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070422 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.067725 | | 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.190758 Printed all double excitations greater than 0.060095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9316 % Double Excitation Contribution : 9.0684 % ||T1||/||T2|| : 3.1666 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 | | 0.919132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.098932 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.118075 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.097639 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.126676 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.099574 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.071144 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.068381 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.084118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.190716 Printed all double excitations greater than 0.060228 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= 0.292286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168039 4.572568 2 0.247409 6.732340 3 0.292286 7.953498 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 -7.731660303885869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0577 % Double Excitation Contribution : 9.9423 % ||T1||/||T2|| : 3.0097 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 | | 0.752736 | | 2 1 | 2 1 | 2 | | 0.522522 | | 2 1 | 3 1 | 3 | | -0.204219 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.092425 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.098779 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.085476 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.093305 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076440 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.067585 | | 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070277 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.069468 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.070173 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.065877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.189797 Printed all double excitations greater than 0.063063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9714 % Double Excitation Contribution : 9.0286 % ||T1||/||T2|| : 3.1743 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 | | -0.572271 | | 2 1 | 2 1 | 2 | | 0.719752 | | 2 1 | 4 1 | 4 | | -0.234286 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063545 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.074319 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.076540 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065626 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.085957 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.090678 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.080659 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.085238 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070422 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.067725 | | 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.190758 Printed all double excitations greater than 0.060095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9316 % Double Excitation Contribution : 9.0684 % ||T1||/||T2|| : 3.1666 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 | | 0.919132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.098932 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.118075 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.097639 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.126676 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.099574 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.071144 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.068381 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.084118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.190716 Printed all double excitations greater than 0.060228 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= 0.247409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168039 4.572568 2 0.247409 6.732340 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 -7.776537035866935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0577 % Double Excitation Contribution : 9.9423 % ||T1||/||T2|| : 3.0097 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 | | 0.752736 | | 2 1 | 2 1 | 2 | | 0.522522 | | 2 1 | 3 1 | 3 | | -0.204219 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.092425 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.098779 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.085476 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.093305 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076440 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.067585 | | 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070277 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.069468 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.070173 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.065877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.189797 Printed all double excitations greater than 0.063063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9714 % Double Excitation Contribution : 9.0286 % ||T1||/||T2|| : 3.1743 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 | | -0.572271 | | 2 1 | 2 1 | 2 | | 0.719752 | | 2 1 | 4 1 | 4 | | -0.234286 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063545 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.074319 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.076540 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065626 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.085957 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.090678 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.080659 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.085238 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070422 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.067725 | | 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.190758 Printed all double excitations greater than 0.060095 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.168039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168039 4.572568 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 -7.855907211410745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0577 % Double Excitation Contribution : 9.9423 % ||T1||/||T2|| : 3.0097 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 | | 0.752736 | | 2 1 | 2 1 | 2 | | 0.522522 | | 2 1 | 3 1 | 3 | | -0.204219 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.092425 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.098779 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.085476 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.093305 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076440 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.067585 | | 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070277 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.069468 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.070173 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.065877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.189797 Printed all double excitations greater than 0.063063 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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= 0.279384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1551036893 4.2205860832 2 0.2429834698 6.6119165533 3 0.2793839687 7.6024245141 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.868842301566072 @@ 2 2 -7.780962521115854 @@ 2 3 -7.744562022224015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1646 % Double Excitation Contribution (+/-): 0.0000 % / 1.8354 % ||T1||/||T2|| : 7.3132 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 | | 0.712730 | | 2 1 | 2 1 | 2 | | 0.571231 | | 2 1 | 3 1 | 3 | | -0.317035 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038238 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042078 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035087 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040754 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.033812 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029231 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030884 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.028824 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.031014 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8002 % Double Excitation Contribution (+/-): 0.0000 % / 2.1998 % ||T1||/||T2|| : 6.6677 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 | | 0.673993 | | 2 1 | 2 1 | 2 | | -0.637859 | | 2 1 | 3 1 | 3 | | 0.216269 | | 2 1 | 4 1 | 4 | | 0.236625 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039334 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.044526 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036106 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.045480 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039103 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029983 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035752 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.038686 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.032059 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197788 Printed all double excitations greater than 0.029663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9271 % Double Excitation Contribution (+/-): 0.0000 % / 2.0729 % ||T1||/||T2|| : 6.8733 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 | | 0.373084 | | 2 1 | 3 1 | 3 | | 0.884874 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.050516 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051397 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.040922 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.045828 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.041977 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033696 | | 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.032797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197916 Printed all double excitations greater than 0.028795 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= 0.279384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155104 4.220586 2 0.242983 6.611917 3 0.279384 7.602425 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 -7.744562022224015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1646 % Double Excitation Contribution (+/-): 0.0000 % / 1.8354 % ||T1||/||T2|| : 7.3132 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 | | 0.712730 | | 2 1 | 2 1 | 2 | | 0.571231 | | 2 1 | 3 1 | 3 | | -0.317035 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038238 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042078 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035087 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040754 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.033812 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029231 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030884 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.028824 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.031014 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8002 % Double Excitation Contribution (+/-): 0.0000 % / 2.1998 % ||T1||/||T2|| : 6.6677 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 | | 0.673993 | | 2 1 | 2 1 | 2 | | -0.637859 | | 2 1 | 3 1 | 3 | | 0.216269 | | 2 1 | 4 1 | 4 | | 0.236625 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039334 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.044526 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036106 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.045480 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039103 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029983 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035752 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.038686 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.032059 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197788 Printed all double excitations greater than 0.029663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9271 % Double Excitation Contribution (+/-): 0.0000 % / 2.0729 % ||T1||/||T2|| : 6.8733 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 | | 0.373084 | | 2 1 | 3 1 | 3 | | 0.884874 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.050516 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051397 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.040922 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.045828 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.041977 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033696 | | 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.032797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197916 Printed all double excitations greater than 0.028795 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= 0.242983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155104 4.220586 2 0.242983 6.611917 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 -7.780962521115854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1646 % Double Excitation Contribution (+/-): 0.0000 % / 1.8354 % ||T1||/||T2|| : 7.3132 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 | | 0.712730 | | 2 1 | 2 1 | 2 | | 0.571231 | | 2 1 | 3 1 | 3 | | -0.317035 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038238 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042078 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035087 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040754 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.033812 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029231 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030884 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.028824 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.031014 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8002 % Double Excitation Contribution (+/-): 0.0000 % / 2.1998 % ||T1||/||T2|| : 6.6677 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 | | 0.673993 | | 2 1 | 2 1 | 2 | | -0.637859 | | 2 1 | 3 1 | 3 | | 0.216269 | | 2 1 | 4 1 | 4 | | 0.236625 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039334 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.044526 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036106 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.045480 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039103 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029983 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035752 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.038686 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.032059 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197788 Printed all double excitations greater than 0.029663 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155104 4.220586 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 -7.868842301566072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1646 % Double Excitation Contribution (+/-): 0.0000 % / 1.8354 % ||T1||/||T2|| : 7.3132 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 | | 0.712730 | | 2 1 | 2 1 | 2 | | 0.571231 | | 2 1 | 3 1 | 3 | | -0.317035 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038238 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042078 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035087 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040754 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.033812 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029231 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030884 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.028824 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.031014 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027096 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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= 0.292286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1680387795 4.5725677912 2 0.2474089550 6.7323401328 3 0.2922856870 7.9534981288 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.855907211410744 @@ 3 2 -7.776537035866935 @@ 3 3 -7.731660303885872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0577 % Double Excitation Contribution : 9.9423 % ||T1||/||T2|| : 3.0097 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 | | 0.752736 | | 3 1 | 2 1 | 2 | | 0.522522 | | 3 1 | 3 1 | 3 | | -0.204219 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.092425 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.098779 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.085476 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.093305 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076440 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.067585 | | 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070277 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.069468 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.070173 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.065877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.189797 Printed all double excitations greater than 0.063063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9714 % Double Excitation Contribution : 9.0286 % ||T1||/||T2|| : 3.1743 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 | | -0.572271 | | 3 1 | 2 1 | 2 | | 0.719752 | | 3 1 | 4 1 | 4 | | -0.234286 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063545 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.074319 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.076540 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065626 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.085957 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.090678 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.080659 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.085238 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070422 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.067725 | | 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.190758 Printed all double excitations greater than 0.060095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9316 % Double Excitation Contribution : 9.0684 % ||T1||/||T2|| : 3.1666 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 | | 0.919132 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.098932 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.118075 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.097639 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.126676 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.099574 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.071144 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.068381 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.084118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.190716 Printed all double excitations greater than 0.060228 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= 0.292286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168039 4.572568 2 0.247409 6.732340 3 0.292286 7.953498 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 -7.731660303885871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0577 % Double Excitation Contribution : 9.9423 % ||T1||/||T2|| : 3.0097 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 | | 0.752736 | | 3 1 | 2 1 | 2 | | 0.522522 | | 3 1 | 3 1 | 3 | | -0.204219 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.092425 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.098779 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.085476 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.093305 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076440 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.067585 | | 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070277 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.069468 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.070173 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.065877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.189797 Printed all double excitations greater than 0.063063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9714 % Double Excitation Contribution : 9.0286 % ||T1||/||T2|| : 3.1743 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 | | -0.572271 | | 3 1 | 2 1 | 2 | | 0.719752 | | 3 1 | 4 1 | 4 | | -0.234286 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063545 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.074319 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.076540 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065626 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.085957 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.090678 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.080659 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.085238 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070422 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.067725 | | 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.190758 Printed all double excitations greater than 0.060095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9316 % Double Excitation Contribution : 9.0684 % ||T1||/||T2|| : 3.1666 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 | | 0.919132 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.098932 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.118075 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.097639 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.126676 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.099574 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.071144 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.068381 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.084118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.190716 Printed all double excitations greater than 0.060228 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= 0.247409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168039 4.572568 2 0.247409 6.732340 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 -7.776537035866935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0577 % Double Excitation Contribution : 9.9423 % ||T1||/||T2|| : 3.0097 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 | | 0.752736 | | 3 1 | 2 1 | 2 | | 0.522522 | | 3 1 | 3 1 | 3 | | -0.204219 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.092425 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.098779 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.085476 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.093305 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076440 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.067585 | | 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070277 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.069468 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.070173 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.065877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.189797 Printed all double excitations greater than 0.063063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9714 % Double Excitation Contribution : 9.0286 % ||T1||/||T2|| : 3.1743 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 | | -0.572271 | | 3 1 | 2 1 | 2 | | 0.719752 | | 3 1 | 4 1 | 4 | | -0.234286 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063545 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.074319 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.076540 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065626 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.085957 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.090678 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.080659 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.085238 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070422 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.067725 | | 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.190758 Printed all double excitations greater than 0.060095 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.168039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168039 4.572568 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 -7.855907211410745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0577 % Double Excitation Contribution : 9.9423 % ||T1||/||T2|| : 3.0097 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 | | 0.752736 | | 3 1 | 2 1 | 2 | | 0.522522 | | 3 1 | 3 1 | 3 | | -0.204219 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.092425 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.098779 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.085476 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.093305 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076440 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.067585 | | 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070277 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.069468 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.070173 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.065877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.189797 Printed all double excitations greater than 0.063063 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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= 0.279384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1551036893 4.2205860832 2 0.2429834698 6.6119165533 3 0.2793839687 7.6024245141 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.868842301566072 @@ 3 2 -7.780962521115855 @@ 3 3 -7.744562022224016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1646 % Double Excitation Contribution (+/-): 0.0000 % / 1.8354 % ||T1||/||T2|| : 7.3132 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 | | 0.712730 | | 3 1 | 2 1 | 2 | | 0.571231 | | 3 1 | 3 1 | 3 | | -0.317035 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038238 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042078 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035087 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040754 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.033812 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029231 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030884 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.028824 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.031014 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8002 % Double Excitation Contribution (+/-): 0.0000 % / 2.1998 % ||T1||/||T2|| : 6.6677 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 | | 0.673993 | | 3 1 | 2 1 | 2 | | -0.637859 | | 3 1 | 3 1 | 3 | | 0.216269 | | 3 1 | 4 1 | 4 | | 0.236625 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039334 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.044526 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036106 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.045480 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039103 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029983 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035752 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.038686 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.032059 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197788 Printed all double excitations greater than 0.029663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9271 % Double Excitation Contribution (+/-): 0.0000 % / 2.0729 % ||T1||/||T2|| : 6.8733 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 | | 0.373084 | | 3 1 | 3 1 | 3 | | 0.884874 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.050516 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051397 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.040922 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.045828 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.041977 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033696 | | 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.032797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197916 Printed all double excitations greater than 0.028795 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= 0.279384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155104 4.220586 2 0.242983 6.611917 3 0.279384 7.602425 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 -7.744562022224017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1646 % Double Excitation Contribution (+/-): 0.0000 % / 1.8354 % ||T1||/||T2|| : 7.3132 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 | | 0.712730 | | 3 1 | 2 1 | 2 | | 0.571231 | | 3 1 | 3 1 | 3 | | -0.317035 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038238 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042078 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035087 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040754 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.033812 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029231 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030884 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.028824 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.031014 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8002 % Double Excitation Contribution (+/-): 0.0000 % / 2.1998 % ||T1||/||T2|| : 6.6677 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 | | 0.673993 | | 3 1 | 2 1 | 2 | | -0.637859 | | 3 1 | 3 1 | 3 | | 0.216269 | | 3 1 | 4 1 | 4 | | 0.236625 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039334 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.044526 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036106 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.045480 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039103 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029983 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035752 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.038686 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.032059 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197788 Printed all double excitations greater than 0.029663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9271 % Double Excitation Contribution (+/-): 0.0000 % / 2.0729 % ||T1||/||T2|| : 6.8733 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 | | 0.373084 | | 3 1 | 3 1 | 3 | | 0.884874 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.050516 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051397 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.040922 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.045828 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.041977 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033696 | | 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.032797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197916 Printed all double excitations greater than 0.028795 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= 0.242983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155104 4.220586 2 0.242983 6.611917 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 -7.780962521115855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1646 % Double Excitation Contribution (+/-): 0.0000 % / 1.8354 % ||T1||/||T2|| : 7.3132 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 | | 0.712730 | | 3 1 | 2 1 | 2 | | 0.571231 | | 3 1 | 3 1 | 3 | | -0.317035 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038238 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042078 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035087 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040754 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.033812 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029231 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030884 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.028824 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.031014 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8002 % Double Excitation Contribution (+/-): 0.0000 % / 2.1998 % ||T1||/||T2|| : 6.6677 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 | | 0.673993 | | 3 1 | 2 1 | 2 | | -0.637859 | | 3 1 | 3 1 | 3 | | 0.216269 | | 3 1 | 4 1 | 4 | | 0.236625 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039334 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.044526 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036106 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.045480 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039103 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029983 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035752 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.038686 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.032059 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197788 Printed all double excitations greater than 0.029663 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155104 4.220586 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 -7.868842301566072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1646 % Double Excitation Contribution (+/-): 0.0000 % / 1.8354 % ||T1||/||T2|| : 7.3132 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 | | 0.712730 | | 3 1 | 2 1 | 2 | | 0.571231 | | 3 1 | 3 1 | 3 | | -0.317035 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038238 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042078 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035087 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040754 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.033812 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029231 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030884 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.028824 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.031014 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027096 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 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= 0.563852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2910436158 7.9196996519 2 0.5389426678 14.6653760010 3 0.5638516515 15.3431839256 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.732902375095061 @@ 4 2 -7.485003323099546 @@ 4 3 -7.460094339443120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8347 % Double Excitation Contribution : 9.1653 % ||T1||/||T2|| : 3.1481 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 | | 0.943658 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.109839 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.119850 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.101943 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.115818 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.095911 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.080699 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.067620 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.085523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.190614 Printed all double excitations greater than 0.060548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.2332 % Double Excitation Contribution : 45.7668 % ||T1||/||T2|| : 1.0886 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 | | 0.400657 | | 4 1 | 3 1 | 3 | | 0.603123 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.171872 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.189127 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.171310 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.189127 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.194469 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.190521 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.171310 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.190521 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.152718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9043 Printed all single excitations greater than 0.147286 Printed all double excitations greater than 0.135302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.7653 % Double Excitation Contribution : 25.2347 % ||T1||/||T2|| : 1.7213 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 | | 0.843734 | | 4 1 | 3 1 | 3 | | -0.175484 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.139865 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.130487 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.130465 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.130487 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.109109 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.130464 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.109109 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.107566 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.109241 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.113423 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.102052 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.102837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.172934 Printed all double excitations greater than 0.100468 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= 0.563852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291044 7.919700 2 0.538943 14.665376 3 0.563852 15.343184 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 -7.460094339443119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8347 % Double Excitation Contribution : 9.1653 % ||T1||/||T2|| : 3.1481 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 | | 0.943658 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.109839 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.119850 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.101943 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.115818 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.095911 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.080699 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.067620 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.085523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.190614 Printed all double excitations greater than 0.060548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.2332 % Double Excitation Contribution : 45.7668 % ||T1||/||T2|| : 1.0886 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 | | 0.400657 | | 4 1 | 3 1 | 3 | | 0.603123 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.171872 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.189127 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.171310 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.189127 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.194469 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.190521 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.171310 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.190521 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.152718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9043 Printed all single excitations greater than 0.147286 Printed all double excitations greater than 0.135302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.7653 % Double Excitation Contribution : 25.2347 % ||T1||/||T2|| : 1.7213 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 | | 0.843734 | | 4 1 | 3 1 | 3 | | -0.175484 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.139865 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.130487 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.130465 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.130487 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.109109 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.130464 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.109109 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.107566 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.109241 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.113423 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.102052 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.102837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.172934 Printed all double excitations greater than 0.100468 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= 0.538943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291044 7.919700 2 0.538943 14.665376 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 -7.485003323099544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8347 % Double Excitation Contribution : 9.1653 % ||T1||/||T2|| : 3.1481 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 | | 0.943658 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.109839 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.119850 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.101943 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.115818 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.095911 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.080699 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.067620 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.085523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.190614 Printed all double excitations greater than 0.060548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.2332 % Double Excitation Contribution : 45.7668 % ||T1||/||T2|| : 1.0886 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 | | 0.400657 | | 4 1 | 3 1 | 3 | | 0.603123 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.171872 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.189127 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.171310 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.189127 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.194469 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.190521 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.171310 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.190521 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.152718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9043 Printed all single excitations greater than 0.147286 Printed all double excitations greater than 0.135302 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291044 7.919700 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 -7.732902375095060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8347 % Double Excitation Contribution : 9.1653 % ||T1||/||T2|| : 3.1481 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 | | 0.943658 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.109839 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.119850 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.101943 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.115818 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.095911 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.080699 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.067620 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.085523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.190614 Printed all double excitations greater than 0.060548 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 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= 0.571099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2908978602 7.9157334395 2 0.5524409791 15.0326837361 3 0.5710987740 15.5403881603 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.733048130721890 @@ 4 2 -7.471505011796961 @@ 4 3 -7.452847216944140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6984 % Double Excitation Contribution (+/-): 0.0000 % / 2.3016 % ||T1||/||T2|| : 6.5152 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 | | 0.978040 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.056154 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.061394 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.051629 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.059515 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.049285 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041965 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.034721 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.044282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197685 Printed all double excitations greater than 0.030342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6719 % Double Excitation Contribution (+/-): 0.0000 % / 2.3281 % ||T1||/||T2|| : 6.4771 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 | | 0.762024 | | 4 1 | 3 1 | 3 | | 0.610291 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.044241 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.046965 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.041404 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043604 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.035222 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.034543 | | 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.035812 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.034097 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.035469 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.031151 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.032400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197658 Printed all double excitations greater than 0.030517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7159 % Double Excitation Contribution (+/-): 0.0000 % / 2.2841 % ||T1||/||T2|| : 6.5406 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 | | -0.614790 | | 4 1 | 3 1 | 3 | | 0.769815 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.036182 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.039059 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.033929 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.036968 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.030540 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.041774 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.045310 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.037425 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.042992 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.035475 | | 4 1 1 1 | 10 9 1 1 | 10 9 | (-) 674 | 0.030343 | | 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.032094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.197703 Printed all double excitations greater than 0.030227 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= 0.571099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290898 7.915733 2 0.552441 15.032684 3 0.571099 15.540388 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 -7.452847216944140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6984 % Double Excitation Contribution (+/-): 0.0000 % / 2.3016 % ||T1||/||T2|| : 6.5152 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 | | 0.978040 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.056154 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.061394 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.051629 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.059515 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.049285 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041965 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.034721 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.044282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197685 Printed all double excitations greater than 0.030342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6719 % Double Excitation Contribution (+/-): 0.0000 % / 2.3281 % ||T1||/||T2|| : 6.4771 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 | | 0.762024 | | 4 1 | 3 1 | 3 | | 0.610291 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.044241 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.046965 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.041404 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043604 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.035222 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.034543 | | 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.035812 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.034097 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.035469 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.031151 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.032400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197658 Printed all double excitations greater than 0.030517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7159 % Double Excitation Contribution (+/-): 0.0000 % / 2.2841 % ||T1||/||T2|| : 6.5406 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 | | -0.614790 | | 4 1 | 3 1 | 3 | | 0.769815 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.036182 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.039059 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.033929 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.036968 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.030540 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.041774 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.045310 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.037425 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.042992 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.035475 | | 4 1 1 1 | 10 9 1 1 | 10 9 | (-) 674 | 0.030343 | | 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.032094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.197703 Printed all double excitations greater than 0.030227 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= 0.552441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290898 7.915733 2 0.552441 15.032684 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 -7.471505011796959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6984 % Double Excitation Contribution (+/-): 0.0000 % / 2.3016 % ||T1||/||T2|| : 6.5152 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 | | 0.978040 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.056154 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.061394 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.051629 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.059515 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.049285 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041965 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.034721 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.044282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197685 Printed all double excitations greater than 0.030342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6719 % Double Excitation Contribution (+/-): 0.0000 % / 2.3281 % ||T1||/||T2|| : 6.4771 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 | | 0.762024 | | 4 1 | 3 1 | 3 | | 0.610291 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.044241 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.046965 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.041404 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043604 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.035222 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.034543 | | 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.035812 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.034097 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.035469 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.031151 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.032400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197658 Printed all double excitations greater than 0.030517 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290898 7.915733 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 -7.733048130721890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6984 % Double Excitation Contribution (+/-): 0.0000 % / 2.3016 % ||T1||/||T2|| : 6.5152 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 | | 0.978040 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.056154 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.061394 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.051629 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.059515 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.049285 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041965 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.034721 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.044282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197685 Printed all double excitations greater than 0.030342 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9871009684 Total MP2 energy: -8.0161908477 Total CC2 energy: -8.0162919278 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1414505 | 3.84907 | 31044.805 | 95.62 | | ^1A1 | 2 | 0.2263236 | 6.15858 | 49672.297 | 95.68 | | ^1A1 | 3 | 0.2424031 | 6.59612 | 53201.339 | 96.10 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1222905 | 3.32770 | 26839.673 | 99.48 | | ^3A1 | 2 | 0.2108095 | 5.73642 | 46267.335 | 99.27 | | ^3A1 | 3 | 0.2343344 | 6.37656 | 51430.455 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1769654 | 4.81547 | 38839.406 | 95.16 | | ^1B1 | 2 | 0.2541191 | 6.91493 | 55772.695 | 95.38 | | ^1B1 | 3 | 0.3007197 | 8.18300 | 66000.353 | 95.86 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1614920 | 4.39442 | 35443.402 | 99.39 | | ^3B1 | 2 | 0.2486652 | 6.76652 | 54575.699 | 98.94 | | ^3B1 | 3 | 0.2862024 | 7.78796 | 62814.173 | 99.16 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1769654 | 4.81547 | 38839.406 | 95.16 | | ^1B2 | 2 | 0.2541191 | 6.91493 | 55772.695 | 95.38 | | ^1B2 | 3 | 0.3007197 | 8.18300 | 66000.353 | 95.86 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1614920 | 4.39442 | 35443.402 | 99.39 | | ^3B2 | 2 | 0.2486652 | 6.76652 | 54575.699 | 98.94 | | ^3B2 | 3 | 0.2862024 | 7.78796 | 62814.173 | 99.16 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2984238 | 8.12052 | 65496.449 | 95.39 | | ^1A2 | 2 | 0.5606947 | 15.25728 | 123058.262 | 94.71 | | ^1A2 | 3 | 0.5813192 | 15.81850 | 127584.808 | 95.23 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2994487 | 8.14841 | 65721.398 | 99.09 | | ^3A2 | 2 | 0.5616584 | 15.28350 | 123269.762 | 99.16 | | ^3A2 | 3 | 0.5799459 | 15.78113 | 127283.417 | 99.15 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8748413871 2 ^1A1 -7.7899682872 3 ^1A1 -7.7738887894 1 ^3A1 -7.8940013793 2 ^3A1 -7.8054824350 3 ^3A1 -7.7819575321 1 ^1B1 -7.8393265735 2 ^1B1 -7.7621728279 3 ^1B1 -7.7155721889 1 ^3B1 -7.8547999043 2 ^3B1 -7.7676267426 3 ^3B1 -7.7300894924 1 ^1B2 -7.8393265735 2 ^1B2 -7.7621728279 3 ^1B2 -7.7155721889 1 ^3B2 -7.8547999043 2 ^3B2 -7.7676267426 3 ^3B2 -7.7300894924 1 ^1A2 -7.7178681447 2 ^1A2 -7.4555972245 3 ^1A2 -7.4349727620 1 ^3A2 -7.7168432045 2 ^3A2 -7.4546335623 3 ^3A2 -7.4363460030 Total SCF energy: -7.9871009684 Total RSTAR energy: -8.0162919278 Total CCSD energy: -8.0239459954 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1322104 | 3.59763 | 29016.835 | 90.19 | | ^1A1 | 2 | 0.2192619 | 5.96642 | 48122.428 | 91.22 | | ^1A1 | 3 | 0.2361476 | 6.42590 | 51828.409 | 91.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1186313 | 3.22812 | 26036.561 | 98.67 | | ^3A1 | 2 | 0.2064441 | 5.61763 | 45309.238 | 98.27 | | ^3A1 | 3 | 0.2294001 | 6.24230 | 50347.513 | 97.84 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1680387 | 4.57257 | 36880.238 | 90.06 | | ^1B1 | 2 | 0.2474089 | 6.73234 | 54299.977 | 90.97 | | ^1B1 | 3 | 0.2922856 | 7.95350 | 64149.282 | 90.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1551036 | 4.22058 | 34041.312 | 98.16 | | ^3B1 | 2 | 0.2429834 | 6.61192 | 53328.697 | 97.80 | | ^3B1 | 3 | 0.2793839 | 7.60242 | 61317.679 | 97.93 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1680387 | 4.57257 | 36880.238 | 90.06 | | ^1B2 | 2 | 0.2474089 | 6.73234 | 54299.977 | 90.97 | | ^1B2 | 3 | 0.2922856 | 7.95350 | 64149.282 | 90.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1551036 | 4.22058 | 34041.312 | 98.16 | | ^3B2 | 2 | 0.2429834 | 6.61192 | 53328.697 | 97.80 | | ^3B2 | 3 | 0.2793839 | 7.60242 | 61317.679 | 97.93 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2910436 | 7.91970 | 63876.679 | 90.83 | | ^1A2 | 2 | 0.5389426 | 14.66538 | 118284.238 | 54.23 | | ^1A2 | 3 | 0.5638516 | 15.34318 | 123751.123 | 74.77 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2908978 | 7.91573 | 63844.686 | 97.70 | | ^3A2 | 2 | 0.5524409 | 15.03268 | 121246.766 | 97.67 | | ^3A2 | 3 | 0.5710987 | 15.54039 | 125341.677 | 97.72 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8917355660 2 ^1A1 -7.8046840790 3 ^1A1 -7.7877983883 1 ^3A1 -7.9053146929 2 ^3A1 -7.8175019141 3 ^3A1 -7.7945458463 1 ^1B1 -7.8559072667 2 ^1B1 -7.7765370935 3 ^1B1 -7.7316603563 1 ^3B1 -7.8688423622 2 ^3B1 -7.7809625713 3 ^3B1 -7.7445620922 1 ^1B2 -7.8559072667 2 ^1B2 -7.7765370935 3 ^1B2 -7.7316603563 1 ^3B2 -7.8688423622 2 ^3B2 -7.7809625713 3 ^3B2 -7.7445620922 1 ^1A2 -7.7329024298 2 ^1A2 -7.4850033485 3 ^1A2 -7.4600943849 1 ^3A2 -7.7330481978 2 ^3A2 -7.4715050754 3 ^3A2 -7.4528472878 Total SCF energy: -7.9871009684 Total RSTAR energy: -8.0239459954 Total CC3 energy: -8.0239459909 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1322106 | 3.59763 | 29016.867 | 90.19 | | ^1A1 | 2 | 0.2192619 | 5.96642 | 48122.427 | 91.22 | | ^1A1 | 3 | 0.2361476 | 6.42590 | 51828.411 | 91.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1186313 | 3.22812 | 26036.551 | 98.67 | | ^3A1 | 2 | 0.2064443 | 5.61763 | 45309.283 | 98.27 | | ^3A1 | 3 | 0.2294002 | 6.24230 | 50347.525 | 97.84 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1680388 | 4.57257 | 36880.249 | 90.06 | | ^1B1 | 2 | 0.2474090 | 6.73234 | 54299.989 | 90.97 | | ^1B1 | 3 | 0.2922857 | 7.95350 | 64149.293 | 90.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1551037 | 4.22059 | 34041.325 | 98.16 | | ^3B1 | 2 | 0.2429835 | 6.61192 | 53328.707 | 97.80 | | ^3B1 | 3 | 0.2793840 | 7.60242 | 61317.693 | 97.93 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1680388 | 4.57257 | 36880.249 | 90.06 | | ^1B2 | 2 | 0.2474090 | 6.73234 | 54299.989 | 90.97 | | ^1B2 | 3 | 0.2922857 | 7.95350 | 64149.293 | 90.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1551037 | 4.22059 | 34041.325 | 98.16 | | ^3B2 | 2 | 0.2429835 | 6.61192 | 53328.707 | 97.80 | | ^3B2 | 3 | 0.2793840 | 7.60242 | 61317.693 | 97.93 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2910436 | 7.91970 | 63876.690 | 90.83 | | ^1A2 | 2 | 0.5389427 | 14.66538 | 118284.242 | 54.23 | | ^1A2 | 3 | 0.5638517 | 15.34318 | 123751.132 | 74.77 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2908979 | 7.91573 | 63844.700 | 97.70 | | ^3A2 | 2 | 0.5524410 | 15.03268 | 121246.779 | 97.67 | | ^3A2 | 3 | 0.5710988 | 15.54039 | 125341.692 | 97.72 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8917354150 2 ^1A1 -7.8046840776 3 ^1A1 -7.7877983712 1 ^3A1 -7.9053147358 2 ^3A1 -7.8175017069 3 ^3A1 -7.7945457868 1 ^1B1 -7.8559072114 2 ^1B1 -7.7765370359 3 ^1B1 -7.7316603039 1 ^3B1 -7.8688423016 2 ^3B1 -7.7809625211 3 ^3B1 -7.7445620222 1 ^1B2 -7.8559072114 2 ^1B2 -7.7765370359 3 ^1B2 -7.7316603039 1 ^3B2 -7.8688423016 2 ^3B2 -7.7809625211 3 ^3B2 -7.7445620222 1 ^1A2 -7.7329023751 2 ^1A2 -7.4850033231 3 ^1A2 -7.4600943394 1 ^3A2 -7.7330481307 2 ^3A2 -7.4715050118 3 ^3A2 -7.4528472169 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 806.854 212.651 Date and time (Linux) : Sat Jan 18 07:30:28 2020 Host name : nazare109 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 31 seconds Total wall time used in DALTON: 3 minutes 34 seconds Date and time (Linux) : Sat Jan 18 07:30:28 2020 Host name : nazare109