************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 16:47:34 2019 Host name : nazare062.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.700 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.45848472 Isotope 1 3 : 0.00000000 0.00000000 -1.24151528 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 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 12.0000 95 70 ---------------------------------------------------------------------- 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 -1.2415152826 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4584847174 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.146610 0.000000 1.000000 0.000000 IC 4.146610 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 121877.64 MHz ( 4.065401 cm-1) @ Nuclear repulsion energy : 15.882352941176 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 Li px 5 34 Li px 8 35 Li px 11 36 Li dxz 16 37 Li dxz 22 38 Li fxxx 26 39 Li fxyy 29 40 Li fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 Li py 6 50 Li py 9 51 Li py 12 52 Li dyz 18 53 Li dyz 24 54 Li fxxy 27 55 Li fyyy 32 56 Li fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 Li dxy 15 66 Li dxy 21 67 Li fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.40181661 1.02131588 3.40674308 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 1.05 seconds Total CPU time used in HERMIT: 1.09 seconds Total wall time used in HERMIT: 0.19 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: 6 2 2 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 -26.384308 -2.803808 -1.427594 -0.588694 -0.179692 -0.105105 Huckel EWMO eigenvalues for symmetry : 2 -0.743868 -0.116132 Huckel EWMO eigenvalues for symmetry : 3 -0.743868 -0.116132 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:47:34 2019 Host name : nazare062.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ 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 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 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 0.32 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -106.148492042 2.52D+00 -1.06D+02 4 1 1 0 Virial theorem: -V/T = 1.948925 @ MULPOP Li 0.75; F -0.75; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.397873590 6.97D-01 -2.49D-01 4 1 1 0 Virial theorem: -V/T = 1.980904 @ MULPOP Li 0.26; F -0.26; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.428993720 2.94D-01 -3.11D-02 4 1 1 0 Virial theorem: -V/T = 1.971350 @ MULPOP Li 0.25; F -0.25; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.436747311 8.97D-02 -7.75D-03 4 1 1 0 Virial theorem: -V/T = 1.976138 @ MULPOP Li 0.19; F -0.19; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.438427558 2.85D-02 -1.68D-03 4 1 1 0 Virial theorem: -V/T = 1.975754 @ MULPOP Li 0.19; F -0.19; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -106.438678575 6.34D-03 -2.51D-04 4 1 1 0 Virial theorem: -V/T = 1.975856 @ MULPOP Li 0.19; F -0.19; ----------------------------------------------------------------------------- @ 7 -106.438689213 1.20D-03 -1.06D-05 4 1 1 0 Virial theorem: -V/T = 1.975871 @ MULPOP Li 0.19; F -0.19; ----------------------------------------------------------------------------- @ 8 -106.438689472 2.63D-04 -2.59D-07 4 1 1 0 Virial theorem: -V/T = 1.975873 @ MULPOP Li 0.19; F -0.19; ----------------------------------------------------------------------------- @ 9 -106.438689484 4.09D-05 -1.19D-08 4 1 1 0 Virial theorem: -V/T = 1.975872 @ MULPOP Li 0.19; F -0.19; ----------------------------------------------------------------------------- @ 10 -106.438689484 6.00D-06 -2.77D-10 4 1 1 0 Virial theorem: -V/T = 1.975872 @ MULPOP Li 0.19; F -0.19; ----------------------------------------------------------------------------- @ 11 -106.438689484 1.03D-06 -4.65D-12 4 1 1 0 Virial theorem: -V/T = 1.975872 @ MULPOP Li 0.19; F -0.19; ----------------------------------------------------------------------------- @ 12 -106.438689484 2.81D-07 -1.42D-13 4 1 1 0 @ *** DIIS converged in 12 iterations ! @ Converged SCF energy, gradient: -106.438689484394 2.81D-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 : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.14515621 -2.54078442 -1.37044155 -0.47325754 0.01824685 0.05752664 0.12499066 0.19704650 0.24204654 0.29115156 0.40237696 0.58446442 0.74984683 0.76047464 0.77042734 0.98710546 1.11717724 1.41647145 1.63209125 2.45885017 2.58686180 3.18599364 3.95974387 5.39497815 2 B1 -0.60768632 0.04320327 0.16251612 0.26539665 0.46126978 0.75356366 0.78441733 0.86397839 1.13578401 1.59913411 2.94280188 4.54258405 7.39780044 7.45152076 9.23781773 9.59311509 3 B2 -0.60768632 0.04320327 0.16251612 0.26539665 0.46126978 0.75356366 0.78441733 0.86397839 1.13578401 1.59913411 2.94280188 4.54258405 7.39780044 7.45152076 9.23781773 9.59311509 4 A2 0.24204654 0.76047464 0.77042734 2.58686180 7.39558883 9.12263205 E(LUMO) : 0.01824685 au (symmetry 1) - E(HOMO) : -0.47325754 au (symmetry 1) ------------------------------------------ gap : 0.49150439 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.594 0.080 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.438689484394 @ Nuclear repulsion: 15.882352941176 @ Electronic energy: -122.321042425570 @ Final gradient norm: 0.000000281147 Date and time (Linux) : Wed Oct 9 16:47:34 2019 Host name : nazare062.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0004 -0.9806 -0.1841 -0.0048 0.0426 -0.0336 -0.0816 2 Li :s -0.0024 -0.4156 1.0882 -1.7870 -0.1824 0.0009 -1.1500 3 Li :s -0.0042 0.1594 -0.3664 0.7185 0.3871 -0.1049 -0.0361 4 Li :s 0.0008 0.2102 -0.5525 0.9046 -1.3828 1.1020 2.8636 5 Li :pz -0.0053 -0.1351 0.6464 -2.0239 -0.1744 0.6806 1.1588 6 Li :pz 0.0031 0.0767 -0.3353 1.1202 0.0799 -1.0515 0.3959 7 Li :pz 0.0019 0.0501 -0.2483 0.7692 0.6136 0.9560 -1.0306 8 Li :dxx 0.0005 0.0114 -0.0321 0.0540 -0.0037 -0.0223 -0.0401 9 Li :dyy 0.0005 0.0114 -0.0321 0.0540 -0.0037 -0.0223 -0.0401 10 Li :dzz 0.0002 -0.0087 0.0080 -0.0689 -0.0103 0.0263 -0.0086 11 Li :dxx 0.0007 0.0095 -0.0280 0.0365 0.1137 -0.0869 -0.4008 12 Li :dyy 0.0007 0.0095 -0.0280 0.0365 0.1137 -0.0869 -0.4008 13 Li :dzz 0.0006 0.0117 -0.0318 0.0887 0.1157 -0.1829 -0.5147 14 Li :fxxz -0.0001 0.0016 -0.0102 0.0290 0.0069 0.0215 -0.0374 15 Li :fyyz -0.0001 0.0016 -0.0102 0.0290 0.0069 0.0215 -0.0374 16 Li :fzzz -0.0001 -0.0029 -0.0022 0.0088 0.0125 0.0221 -0.0596 17 F :s -0.9941 0.0034 0.0026 -0.0204 -0.0018 0.0039 0.0081 18 F :s 0.0185 -0.2719 0.9611 -0.1536 0.0166 -0.0326 0.0306 19 F :s -0.0079 0.0036 0.0085 -0.0275 -0.0079 0.0107 0.0134 20 F :s 0.0034 0.1183 -0.1603 0.5737 0.1439 -0.2613 -0.4299 21 F :pz 0.0006 0.1751 0.0573 0.9956 0.0598 -0.0654 0.0334 22 F :pz -0.0001 -0.0323 -0.0313 -0.0041 -0.0040 -0.0037 0.0275 23 F :pz -0.0009 -0.0358 -0.0109 0.0163 -0.0491 0.0595 0.2811 27 F :dxx -0.0031 0.0029 0.0119 -0.0233 -0.0092 0.0119 0.0149 28 F :dyy -0.0031 0.0029 0.0119 -0.0233 -0.0092 0.0119 0.0149 29 F :dzz -0.0030 -0.0116 0.0201 -0.0379 0.0001 0.0014 -0.0008 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0885 0.0000 0.0833 -0.2016 -0.2283 0.0264 0.0000 2 Li :s 0.7223 0.0000 0.7089 0.1025 -1.0229 0.3901 0.0000 3 Li :s 0.4973 -0.0000 -1.4910 1.8281 0.6904 -2.6539 -0.0000 4 Li :s -1.4676 -0.0000 -1.2163 1.8951 1.2912 -0.4394 -0.0000 5 Li :pz -0.7496 -0.0000 -2.3783 0.6301 1.3633 -0.4665 -0.0000 6 Li :pz 1.9696 0.0000 2.5843 0.7153 -2.2842 0.4661 0.0000 7 Li :pz -0.4632 0.0000 0.3897 -0.5891 -0.0516 0.1037 0.0000 8 Li :dxx -0.1071 -0.1338 0.2407 -0.0149 0.4159 0.3598 -0.7212 9 Li :dyy -0.1071 0.1338 0.2407 -0.0149 0.4159 0.3598 0.7212 10 Li :dzz -0.0281 0.0000 -0.1103 0.0677 -0.0358 0.4014 0.0000 11 Li :dxx 0.4083 0.5893 0.0646 -0.8566 -0.4806 0.1810 0.4424 12 Li :dyy 0.4083 -0.5893 0.0646 -0.8566 -0.4806 0.1810 -0.4424 13 Li :dzz -0.1931 0.0000 1.0307 -0.9225 0.0105 0.5373 0.0000 14 Li :fxxz -0.0943 -0.0163 -0.0186 -0.1237 0.3129 -0.4475 -0.0463 15 Li :fyyz -0.0943 0.0163 -0.0186 -0.1237 0.3129 -0.4475 0.0463 16 Li :fzzz -0.1017 0.0000 -0.0470 -0.1984 0.3142 0.3912 0.0000 17 F :s -0.0093 0.0000 -0.0226 0.0195 -0.0037 -0.0153 -0.0000 18 F :s -0.1388 -0.0000 -0.1880 0.0852 -0.2698 0.0011 -0.0000 19 F :s -0.0755 -0.0000 0.0570 0.0374 0.1999 -0.0883 -0.0000 20 F :s 0.4066 0.0000 0.3410 -0.9444 -1.4168 0.3068 0.0000 21 F :pz -0.0384 0.0000 -0.2234 -0.0504 0.1033 -0.0698 0.0000 22 F :pz 0.0490 -0.0000 0.0118 0.0255 -0.0908 0.0509 -0.0000 23 F :pz 0.0263 -0.0000 -0.4424 0.5962 -0.2072 -1.2668 -0.0000 24 F :dxx -0.0057 -0.0005 0.0078 0.0015 0.0196 -0.0064 -0.0064 25 F :dyy -0.0057 0.0005 0.0078 0.0015 0.0196 -0.0064 0.0064 26 F :dzz -0.0079 0.0000 0.0030 0.0037 0.0156 -0.0070 0.0000 27 F :dxx -0.0567 0.0105 0.0303 0.0454 0.1621 -0.0839 -0.0033 28 F :dyy -0.0567 -0.0105 0.0303 0.0454 0.1621 -0.0839 0.0033 29 F :dzz -0.0580 -0.0000 0.0772 -0.0055 0.1330 -0.0418 -0.0000 32 F :fzzz -0.0039 0.0000 -0.0060 0.0005 0.0116 -0.0029 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.7311 -0.2217 -0.2612 -1.2643 -2.8942 1.2488 -0.0000 2 Li :px 0.3400 0.6173 2.0742 1.6320 3.3236 -0.9476 0.0000 3 Li :px 0.2882 -1.1935 -0.9326 0.0999 0.5164 -0.3981 0.0000 4 Li :dxz -0.0595 -0.0270 0.0559 -0.4468 0.4234 -0.0630 -0.0000 5 Li :dxz -0.0021 0.0745 -0.3758 1.1618 -0.4094 0.3246 0.0000 6 Li :fxxx 0.0122 -0.0208 -0.0754 -0.0317 -0.2393 -0.1062 -0.2041 7 Li :fxyy 0.0122 -0.0208 -0.0754 -0.0317 -0.2393 -0.1062 0.6124 8 Li :fxzz -0.0030 -0.0262 -0.0743 -0.1318 -0.1422 0.7977 -0.0000 9 F :px -0.8843 0.0578 -0.1325 -0.1742 0.3118 -0.0071 0.0000 10 F :px -0.0564 -0.0016 -0.0477 0.0815 -0.1053 -0.0253 -0.0000 11 F :px 0.0457 0.0315 -0.0221 0.1636 0.0211 -0.7413 0.0000 13 F :dxz 0.0318 -0.0019 0.0104 -0.0041 0.0269 0.0182 0.0000 Orbital 8 9 10 11 1 Li :px -0.9572 9.3341 -12.0951 -11.6473 2 Li :px 1.8409 -4.2603 7.0486 6.0956 3 Li :px -0.0106 -3.7612 4.4610 4.4756 4 Li :dxz -1.9739 1.6674 -2.8595 -1.9104 5 Li :dxz 0.6562 -0.4747 0.0536 0.2803 6 Li :fxxx -0.2349 -0.3812 0.0383 0.2054 7 Li :fxyy -0.2349 -0.3812 0.0383 0.2054 8 Li :fxzz -0.7246 0.2130 -1.0533 -0.2991 9 F :px 0.2292 -0.3786 -0.0605 -0.4359 10 F :px -0.0110 -0.5085 -1.5601 0.2323 11 F :px 1.4569 -1.2174 5.6376 3.1795 12 F :dxz -0.0023 -0.0195 0.0194 0.0037 13 F :dxz -0.0591 0.0177 0.1245 -1.2344 14 F :fxxx -0.0024 0.0357 0.0943 -0.0287 15 F :fxyy -0.0024 0.0357 0.0943 -0.0287 16 F :fxzz 0.0025 0.0318 0.0967 -0.0183 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.7311 -0.2217 -0.2612 -1.2643 -2.8942 1.2488 0.0000 2 Li :py 0.3400 0.6173 2.0742 1.6320 3.3236 -0.9476 0.0000 3 Li :py 0.2882 -1.1935 -0.9326 0.0999 0.5164 -0.3981 -0.0000 4 Li :dyz -0.0595 -0.0270 0.0559 -0.4468 0.4234 -0.0630 -0.0000 5 Li :dyz -0.0021 0.0745 -0.3758 1.1618 -0.4094 0.3246 0.0000 6 Li :fxxy 0.0122 -0.0208 -0.0754 -0.0317 -0.2393 -0.1062 0.6124 7 Li :fyyy 0.0122 -0.0208 -0.0754 -0.0317 -0.2393 -0.1062 -0.2041 8 Li :fyzz -0.0030 -0.0262 -0.0743 -0.1318 -0.1422 0.7977 0.0000 9 F :py -0.8843 0.0578 -0.1325 -0.1742 0.3118 -0.0071 0.0000 10 F :py -0.0564 -0.0016 -0.0477 0.0815 -0.1053 -0.0253 -0.0000 11 F :py 0.0457 0.0315 -0.0221 0.1636 0.0211 -0.7413 0.0000 13 F :dyz 0.0318 -0.0019 0.0104 -0.0041 0.0269 0.0182 0.0000 Orbital 8 9 10 11 1 Li :py -0.9572 9.3341 -12.0951 -11.6473 2 Li :py 1.8409 -4.2603 7.0486 6.0956 3 Li :py -0.0106 -3.7612 4.4610 4.4756 4 Li :dyz -1.9739 1.6674 -2.8595 -1.9104 5 Li :dyz 0.6562 -0.4747 0.0536 0.2803 6 Li :fxxy -0.2349 -0.3812 0.0383 0.2054 7 Li :fyyy -0.2349 -0.3812 0.0383 0.2054 8 Li :fyzz -0.7246 0.2130 -1.0533 -0.2991 9 F :py 0.2292 -0.3786 -0.0605 -0.4359 10 F :py -0.0110 -0.5085 -1.5601 0.2323 11 F :py 1.4569 -1.2174 5.6376 3.1795 12 F :dyz -0.0023 -0.0195 0.0194 0.0037 13 F :dyz -0.0591 0.0177 0.1245 -1.2344 14 F :fxxy -0.0024 0.0357 0.0943 -0.0287 15 F :fyyy -0.0024 0.0357 0.0943 -0.0287 16 F :fyzz 0.0025 0.0318 0.0967 -0.0183 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2676 -1.4424 0.1363 -0.4392 0.0678 0.1667 2 Li :dxy 1.1785 0.8847 -0.1123 0.1859 -0.0438 -0.0690 3 Li :fxyz -0.0327 -0.0926 -1.0018 -0.3137 -0.0042 0.1224 4 F :dxy -0.0009 -0.0129 -0.0150 -0.0054 -0.0297 1.1759 5 F :dxy 0.0210 -0.0066 0.0259 1.0996 0.0137 -0.6680 6 F :fxyz -0.0013 0.0016 -0.0008 -0.0105 1.0007 0.0310 Total CPU time used in SIRIUS : 0.67 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 16:47:34 2019 Host name : nazare062.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster MP2 energy : -106.7509784670798325 Iter. 1: Coupled cluster CC2 energy : -106.7508095004008482 Iter. 2: Coupled cluster CC2 energy : -106.7540113423108181 Iter. 3: Coupled cluster CC2 energy : -106.7550651925262457 Iter. 4: Coupled cluster CC2 energy : -106.7550769702066589 Iter. 5: Coupled cluster CC2 energy : -106.7550824136712748 Iter. 6: Coupled cluster CC2 energy : -106.7551789116279366 Iter. 7: Coupled cluster CC2 energy : -106.7551857902919608 Iter. 8: Coupled cluster CC2 energy : -106.7551814691778418 Iter. 9: Coupled cluster CC2 energy : -106.7551815751459969 Iter. 10: Coupled cluster CC2 energy : -106.7551814473718963 Iter. 11: Coupled cluster CC2 energy : -106.7551813429812313 Iter. 12: Coupled cluster CC2 energy : -106.7551813676078467 Iter. 13: Coupled cluster CC2 energy : -106.7551813538784415 Iter. 14: Coupled cluster CC2 energy : -106.7551813218173606 Iter. 15: Coupled cluster CC2 energy : -106.7551813162349248 CC2 energy converged to within 0.10D-07 is -106.755181316235 Final 2-norm of the CC vector function: 1.51919366D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.4386894844 Total MP2 energy: -106.7509784671 Total CC2 energy: -106.7551813162 +--------------------------------------------+ ! 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: 20710 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 87 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1887449069 5.1360101780 2 0.2672433162 7.2720605553 3 0.3148342746 8.5670764092 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.566436409383940 @@ 1 2 -106.487938000011525 @@ 1 3 -106.440347041614373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4958 % Double Excitation Contribution : 7.5042 % ||T1||/||T2|| : 3.5108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.806170 | | 1 1 | 2 4 | 86 | | -0.260020 | | 1 1 | 3 4 | 87 | | 0.392180 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.060344 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.059093 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.074085 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.075991 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.057620 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.057620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.192349 Printed all double excitations greater than 0.054788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6601 % Double Excitation Contribution : 7.3399 % ||T1||/||T2|| : 3.5530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.857544 | | 1 1 | 3 4 | 87 | | 0.269200 | | 1 1 | 4 4 | 88 | | 0.226427 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.099237 | | 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | 0.056730 | | 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | -0.056603 | | 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | -0.056603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.192520 Printed all double excitations greater than 0.054185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3866 % Double Excitation Contribution : 7.6134 % ||T1||/||T2|| : 3.4835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.477695 | | 1 1 | 3 4 | 87 | | 0.784823 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.058585 | | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.077127 | | 2 1 2 1 | 4 3 1 4 | 116 87 | 6757 | -0.056490 | | 3 1 3 1 | 4 3 1 4 | 131 87 | 8602 | -0.056490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9273 Printed all single excitations greater than 0.192236 Printed all double excitations greater than 0.055185 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 87 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1853770582 5.0443663531 2 0.2645666160 7.1992238365 3 0.3133900681 8.5277775514 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.569804258082527 @@ 1 2 -106.490614700256174 @@ 1 3 -106.441791248108501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7206 % Double Excitation Contribution (+/-): 0.7544 % / 1.5250 % ||T1||/||T2|| : 6.5477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.811790 | | 1 1 | 2 4 | 86 | | -0.290309 | | 1 1 | 3 4 | 87 | | 0.406135 | | 1 1 | 4 4 | 88 | | -0.208351 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.037200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197707 Printed all double excitations greater than 0.030195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3343 % Double Excitation Contribution (+/-): 0.8366 % / 1.8292 % ||T1||/||T2|| : 6.0426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.227205 | | 1 1 | 2 4 | 86 | | 0.857601 | | 1 1 | 3 4 | 87 | | 0.283042 | | 1 1 | 4 4 | 88 | | 0.235399 | | 1 1 | 6 4 | 90 | | 0.208122 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.037068 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.041835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197316 Printed all double excitations greater than 0.032654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0848 % Double Excitation Contribution (+/-): 0.9054 % / 2.0098 % ||T1||/||T2|| : 5.7708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.499524 | | 1 1 | 3 4 | 87 | | 0.796763 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | -0.044029 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.038774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.197063 Printed all double excitations greater than 0.034148 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2605911436 7.0910457313 2 0.3422126367 9.3120795387 3 0.3472203515 9.4483463910 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.494590172593192 @@ 2 2 -106.412968679535055 @@ 2 3 -106.407960964703292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5150 % Double Excitation Contribution : 7.4850 % ||T1||/||T2|| : 3.5157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.864151 | | 2 1 | 2 4 | 47 | | -0.396375 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.057178 | | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.061255 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.055385 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.060496 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.066696 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.089607 | | 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | 0.058859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.192369 Printed all double excitations greater than 0.054717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6701 % Double Excitation Contribution : 7.3299 % ||T1||/||T2|| : 3.5557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | -0.235688 | | 2 1 | 1 4 | 46 | | 0.381028 | | 2 1 | 2 4 | 47 | | 0.806795 | | 2 1 | 4 4 | 49 | | -0.210120 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.059033 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.075956 | | 1 1 2 1 | 8 15 1 3 | 68 71 | 6648 | -0.057722 | | 1 1 2 1 | 23 15 1 3 | 83 71 | 6663 | -0.055965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.192531 Printed all double excitations greater than 0.054148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9468 % Double Excitation Contribution : 7.0532 % ||T1||/||T2|| : 3.6301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.773538 | | 1 2 | 2 1 | 62 | | -0.274107 | | 1 2 | 3 1 | 63 | | 0.354744 | | 1 2 | 4 1 | 64 | | -0.192873 | | 2 1 | 2 4 | 47 | | 0.254700 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 4 4 | 51 92 | 8605 | 0.056179 | | 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.062548 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.055220 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.060113 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.065608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.192818 Printed all double excitations greater than 0.053116 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2596117831 7.0643959761 2 0.3407527777 9.2723547538 3 0.3446207097 9.3776065389 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.495569533106519 @@ 2 2 -106.414428538563286 @@ 2 3 -106.410560606516697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2972 % Double Excitation Contribution (+/-): 0.8103 % / 1.8925 % ||T1||/||T2|| : 5.9999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.878844 | | 2 1 | 2 4 | 47 | | -0.417089 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.045667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197279 Printed all double excitations greater than 0.032880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3088 % Double Excitation Contribution (+/-): 0.8095 % / 1.8816 % ||T1||/||T2|| : 6.0132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | -0.302573 | | 2 1 | 1 4 | 46 | | 0.391185 | | 2 1 | 2 4 | 47 | | 0.793543 | | 2 1 | 4 4 | 49 | | -0.218334 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.037685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197290 Printed all double excitations greater than 0.032810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6697 % Double Excitation Contribution (+/-): 0.7133 % / 1.6169 % ||T1||/||T2|| : 6.4741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.753579 | | 1 2 | 2 1 | 62 | | -0.290262 | | 1 2 | 3 1 | 63 | | 0.348522 | | 1 2 | 4 1 | 64 | | -0.213803 | | 2 1 | 2 4 | 47 | | 0.330173 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | (+) 6504 | 0.009725 | | 2 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.006539 | | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.008828 | | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.007981 | | 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.007147 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.015564 | | 2 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | -0.010952 | | 2 1 1 1 | 2 27 2 3 | 17 83 | (-) 7725 | 0.006927 | | 2 1 1 1 | 11 8 2 4 | 26 92 | (-) 8580 | 0.006963 | | 2 1 1 1 | 13 8 2 4 | 28 92 | (-) 8582 | 0.007309 | | 2 1 1 1 | 15 8 2 4 | 30 92 | (-) 8584 | 0.010097 | | 2 1 1 1 | 5 8 3 4 | 35 92 | (-) 8589 | -0.010029 | | 2 1 1 1 | 7 8 3 4 | 37 92 | (-) 8591 | -0.008881 | | 2 1 1 1 | 6 8 4 4 | 51 92 | (-) 8605 | -0.022644 | | 2 1 1 1 | 7 8 4 4 | 52 92 | (-) 8606 | 0.016483 | | 2 1 1 1 | 8 8 4 4 | 53 92 | (-) 8607 | -0.018405 | | 2 1 1 1 | 11 8 4 4 | 56 92 | (-) 8610 | 0.030219 | | 2 1 1 1 | 12 8 4 4 | 57 92 | (-) 8611 | 0.012877 | | 2 1 1 1 | 13 8 4 4 | 58 92 | (-) 8612 | -0.009847 | | 2 1 1 1 | 1 9 1 4 | 1 93 | (+) 8649 | 0.020095 | | 2 1 1 1 | 1 9 1 4 | 1 93 | (-) 8649 | -0.023536 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.016014 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.017470 | | 2 1 1 1 | 3 9 1 4 | 3 93 | (+) 8651 | -0.023716 | | 2 1 1 1 | 3 9 1 4 | 3 93 | (-) 8651 | 0.026787 | | 2 1 1 1 | 6 9 1 4 | 6 93 | (+) 8654 | -0.010832 | | 2 1 1 1 | 6 9 1 4 | 6 93 | (-) 8654 | 0.011541 | | 2 1 1 1 | 7 9 1 4 | 7 93 | (+) 8655 | 0.019486 | | 2 1 1 1 | 7 9 1 4 | 7 93 | (-) 8655 | -0.021045 | | 2 1 1 1 | 8 9 1 4 | 8 93 | (+) 8656 | 0.011949 | | 2 1 1 1 | 8 9 1 4 | 8 93 | (-) 8656 | -0.012871 | | 2 1 1 1 | 5 10 1 4 | 5 94 | (+) 8747 | 0.009054 | | 2 1 1 1 | 10 10 1 4 | 10 94 | (-) 8752 | -0.010980 | | 2 1 1 1 | 1 10 2 4 | 16 94 | (-) 8758 | 0.007371 | | 2 1 1 1 | 4 10 3 4 | 34 94 | (-) 8776 | 0.007676 | | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.007431 | | 2 1 1 1 | 6 10 3 4 | 36 94 | (-) 8778 | -0.009796 | | 2 1 1 1 | 10 10 3 4 | 40 94 | (-) 8782 | 0.008518 | | 2 1 1 1 | 4 10 4 4 | 49 94 | (+) 8791 | -0.006270 | | 2 1 1 1 | 4 10 4 4 | 49 94 | (-) 8791 | 0.007983 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.006741 | | 2 1 1 1 | 6 10 4 4 | 51 94 | (+) 8793 | 0.007736 | | 2 1 1 1 | 6 10 4 4 | 51 94 | (-) 8793 | -0.009126 | | 2 1 1 1 | 10 10 4 4 | 55 94 | (+) 8797 | -0.006801 | | 2 1 1 1 | 10 10 4 4 | 55 94 | (-) 8797 | 0.007381 | | 2 1 1 1 | 8 11 4 4 | 53 95 | (+) 8889 | -0.008259 | | 2 1 1 1 | 8 11 4 4 | 53 95 | (-) 8889 | -0.008903 | | 2 1 1 1 | 10 11 4 4 | 55 95 | (-) 8891 | -0.009363 | | 2 1 1 1 | 13 11 4 4 | 58 95 | (-) 8894 | 0.010687 | | 2 1 1 1 | 14 11 4 4 | 59 95 | (-) 8895 | 0.007732 | | 2 1 1 1 | 3 12 1 4 | 3 96 | (+) 8933 | 0.007652 | | 2 1 1 1 | 3 12 1 4 | 3 96 | (-) 8933 | -0.010155 | | 2 1 1 1 | 5 12 1 4 | 5 96 | (+) 8935 | -0.010585 | | 2 1 1 1 | 5 12 1 4 | 5 96 | (-) 8935 | 0.012868 | | 2 1 1 1 | 9 12 1 4 | 9 96 | (+) 8939 | 0.009407 | | 2 1 1 1 | 9 12 1 4 | 9 96 | (-) 8939 | -0.010190 | | 2 1 1 1 | 9 16 1 4 | 9 100 | (+) 9315 | 0.027600 | | 2 1 1 1 | 10 16 1 4 | 10 100 | (+) 9316 | -0.009943 | | 2 1 1 1 | 11 16 1 4 | 11 100 | (+) 9317 | 0.009447 | | 2 1 1 1 | 12 17 4 4 | 57 101 | (+) 9457 | 0.009561 | | 2 1 1 1 | 11 19 1 4 | 11 103 | (+) 9599 | -0.008598 | | 2 1 1 1 | 15 25 1 4 | 15 109 | (+) 10167 | -0.019965 | | 2 1 1 1 | 1 25 2 4 | 16 109 | (+) 10168 | 0.007277 | | 2 1 1 1 | 2 25 2 4 | 17 109 | (+) 10169 | -0.008809 | | 2 1 1 1 | 5 26 3 4 | 35 110 | (+) 10281 | -0.006751 | | 2 1 1 1 | 2 28 2 4 | 17 112 | (+) 10451 | -0.011936 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | -0.007931 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.009431 | | 1 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | -0.007806 | | 1 1 2 1 | 7 15 1 3 | 67 71 | (+) 6647 | 0.007128 | | 1 1 2 1 | 7 15 1 3 | 67 71 | (-) 6647 | -0.008385 | | 1 1 2 1 | 8 15 1 3 | 68 71 | (+) 6648 | -0.008799 | | 1 1 2 1 | 8 15 1 3 | 68 71 | (-) 6648 | 0.010679 | | 1 1 2 1 | 11 15 1 3 | 71 71 | (-) 6651 | 0.006186 | | 1 1 2 1 | 12 15 1 3 | 72 71 | (+) 6652 | 0.008956 | | 1 1 2 1 | 12 15 1 3 | 72 71 | (-) 6652 | -0.009298 | | 1 1 2 1 | 21 15 1 3 | 81 71 | (+) 6661 | 0.009122 | | 1 1 2 1 | 21 15 1 3 | 81 71 | (-) 6661 | -0.010128 | | 1 1 2 1 | 22 15 1 3 | 82 71 | (+) 6662 | 0.007312 | | 1 1 2 1 | 22 15 1 3 | 82 71 | (-) 6662 | -0.007910 | | 1 1 2 1 | 23 15 1 3 | 83 71 | (+) 6663 | -0.010315 | | 1 1 2 1 | 23 15 1 3 | 83 71 | (-) 6663 | 0.011463 | | 1 1 2 1 | 27 15 1 3 | 87 71 | (+) 6667 | 0.008332 | | 1 1 2 1 | 27 15 1 3 | 87 71 | (-) 6667 | -0.009114 | | 1 1 2 1 | 2 8 1 4 | 62 92 | (-) 8616 | -0.020857 | | 1 1 2 1 | 4 8 1 4 | 64 92 | (-) 8618 | -0.013155 | | 1 1 2 1 | 5 8 1 4 | 65 92 | (-) 8619 | 0.007310 | | 1 1 2 1 | 6 8 1 4 | 66 92 | (-) 8620 | 0.011597 | | 1 1 2 1 | 19 8 1 4 | 79 92 | (-) 8633 | 0.012504 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.024510 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.020131 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.029360 | | 1 1 2 1 | 25 8 1 4 | 85 92 | (-) 8639 | 0.012850 | | 1 1 2 1 | 26 8 1 4 | 86 92 | (-) 8640 | -0.024049 | | 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.014470 | | 1 1 2 1 | 4 11 1 4 | 64 95 | (-) 8900 | -0.009493 | | 1 1 2 1 | 22 11 1 4 | 82 95 | (-) 8918 | -0.009222 | | 1 1 2 1 | 23 11 1 4 | 83 95 | (-) 8919 | -0.007192 | | 1 1 2 1 | 24 11 1 4 | 84 95 | (-) 8920 | 0.012944 | | 1 1 2 1 | 28 11 1 4 | 88 95 | (-) 8924 | -0.011409 | | 1 1 2 1 | 15 15 1 4 | 75 99 | (+) 9287 | 0.006280 | | 1 1 2 1 | 17 18 1 4 | 77 102 | (+) 9571 | 0.009365 | | 4 1 3 1 | 6 8 1 4 | 94 92 | (+) 8648 | -0.009685 | | 4 1 3 1 | 6 8 1 4 | 94 92 | (-) 8648 | 0.011495 | | 2 2 1 2 | 7 1 3 1 | 37 113 | (+) 10565 | -0.008515 | | 2 2 1 2 | 4 3 2 1 | 19 115 | (+) 10735 | 0.011246 | | 2 2 1 2 | 9 4 3 1 | 39 116 | (-) 10849 | -0.008150 | | 1 2 2 2 | 5 1 1 1 | 65 113 | (+) 10593 | 0.006824 | | 2 3 1 3 | 7 12 1 1 | 7 139 | (-) 12979 | 0.008150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197656 Printed all double excitations greater than 0.006106 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 67 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2605911436 7.0910457313 2 0.3422126367 9.3120795387 3 0.3472203515 9.4483463910 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.494590172593192 @@ 3 2 -106.412968679535055 @@ 3 3 -106.407960964703278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5150 % Double Excitation Contribution : 7.4850 % ||T1||/||T2|| : 3.5157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.864151 | | 3 1 | 2 4 | 47 | | -0.396375 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.055385 | | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.060496 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.057178 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.061255 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.066696 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.089607 | | 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | 0.058859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.192369 Printed all double excitations greater than 0.054717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6701 % Double Excitation Contribution : 7.3299 % ||T1||/||T2|| : 3.5557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | -0.235688 | | 3 1 | 1 4 | 46 | | 0.381028 | | 3 1 | 2 4 | 47 | | 0.806795 | | 3 1 | 4 4 | 49 | | -0.210120 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.059033 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.075956 | | 1 1 3 1 | 2 15 1 3 | 68 71 | 6648 | -0.055965 | | 1 1 3 1 | 17 15 1 3 | 83 71 | 6663 | -0.057722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.192531 Printed all double excitations greater than 0.054148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9468 % Double Excitation Contribution : 7.0532 % ||T1||/||T2|| : 3.6301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.773538 | | 1 3 | 2 1 | 68 | | -0.274107 | | 1 3 | 3 1 | 69 | | 0.354744 | | 1 3 | 4 1 | 70 | | -0.192873 | | 3 1 | 2 4 | 47 | | 0.254700 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 17 4 4 | 57 101 | 9457 | 0.056179 | | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.060113 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.065608 | | 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.062548 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.055220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.192818 Printed all double excitations greater than 0.053116 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 67 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2596117831 7.0643959761 2 0.3407527777 9.2723547538 3 0.3446207097 9.3776065389 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.495569533106519 @@ 3 2 -106.414428538563300 @@ 3 3 -106.410560606516697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2972 % Double Excitation Contribution (+/-): 0.8103 % / 1.8925 % ||T1||/||T2|| : 5.9999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.878844 | | 3 1 | 2 4 | 47 | | -0.417089 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.045667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197279 Printed all double excitations greater than 0.032880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3088 % Double Excitation Contribution (+/-): 0.8095 % / 1.8816 % ||T1||/||T2|| : 6.0132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | -0.302573 | | 3 1 | 1 4 | 46 | | 0.391185 | | 3 1 | 2 4 | 47 | | 0.793543 | | 3 1 | 4 4 | 49 | | -0.218334 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.037685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197290 Printed all double excitations greater than 0.032810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6697 % Double Excitation Contribution (+/-): 0.7133 % / 1.6169 % ||T1||/||T2|| : 6.4741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.753579 | | 1 3 | 2 1 | 68 | | -0.290262 | | 1 3 | 3 1 | 69 | | 0.348522 | | 1 3 | 4 1 | 70 | | -0.213803 | | 3 1 | 2 4 | 47 | | 0.330173 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.009725 | | 3 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.006539 | | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.008828 | | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.007981 | | 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.007147 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.015564 | | 3 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | -0.010952 | | 3 1 1 1 | 2 27 2 3 | 17 83 | (-) 7725 | 0.006927 | | 3 1 1 1 | 2 17 3 4 | 32 101 | (-) 9432 | 0.006963 | | 3 1 1 1 | 4 17 3 4 | 34 101 | (-) 9434 | 0.007309 | | 3 1 1 1 | 6 17 3 4 | 36 101 | (-) 9436 | 0.010097 | | 3 1 1 1 | 11 17 3 4 | 41 101 | (-) 9441 | -0.010029 | | 3 1 1 1 | 13 17 3 4 | 43 101 | (-) 9443 | -0.008881 | | 3 1 1 1 | 12 17 4 4 | 57 101 | (-) 9457 | -0.022644 | | 3 1 1 1 | 13 17 4 4 | 58 101 | (-) 9458 | 0.016483 | | 3 1 1 1 | 14 17 4 4 | 59 101 | (-) 9459 | -0.018405 | | 3 1 1 1 | 6 18 1 4 | 6 102 | (-) 9500 | 0.012504 | | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.024510 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.020131 | | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.029360 | | 3 1 1 1 | 12 18 1 4 | 12 102 | (-) 9506 | 0.012850 | | 3 1 1 1 | 13 18 1 4 | 13 102 | (-) 9507 | -0.024049 | | 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.014470 | | 3 1 1 1 | 11 19 1 4 | 11 103 | (+) 9599 | 0.009054 | | 3 1 1 1 | 1 19 2 4 | 16 103 | (-) 9604 | -0.010980 | | 3 1 1 1 | 7 19 2 4 | 22 103 | (-) 9610 | 0.007371 | | 3 1 1 1 | 10 19 3 4 | 40 103 | (-) 9628 | 0.007983 | | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.006741 | | 3 1 1 1 | 12 19 3 4 | 42 103 | (-) 9630 | -0.009126 | | 3 1 1 1 | 1 19 4 4 | 46 103 | (-) 9634 | 0.007381 | | 3 1 1 1 | 10 19 4 4 | 55 103 | (-) 9643 | 0.007676 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.007431 | | 3 1 1 1 | 12 19 4 4 | 57 103 | (-) 9645 | -0.009796 | | 3 1 1 1 | 14 20 4 4 | 59 104 | (+) 9741 | -0.008259 | | 3 1 1 1 | 14 20 4 4 | 59 104 | (-) 9741 | -0.008903 | | 3 1 1 1 | 9 21 1 4 | 9 105 | (-) 9785 | -0.009222 | | 3 1 1 1 | 10 21 1 4 | 10 105 | (-) 9786 | -0.007192 | | 3 1 1 1 | 11 21 1 4 | 11 105 | (-) 9787 | 0.012944 | | 3 1 1 1 | 15 21 1 4 | 15 105 | (-) 9791 | -0.011409 | | 3 1 1 1 | 15 25 1 4 | 15 109 | (+) 10167 | 0.027600 | | 3 1 1 1 | 1 25 2 4 | 16 109 | (+) 10168 | -0.009943 | | 3 1 1 1 | 2 25 2 4 | 17 109 | (+) 10169 | 0.009447 | | 3 1 1 1 | 2 28 2 4 | 17 112 | (+) 10451 | -0.008598 | | 4 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | -0.010128 | | 4 1 2 1 | 2 17 1 4 | 62 101 | (-) 9462 | 0.030219 | | 4 1 2 1 | 3 17 1 4 | 63 101 | (-) 9463 | 0.012877 | | 4 1 2 1 | 4 17 1 4 | 64 101 | (-) 9464 | -0.009847 | | 4 1 2 1 | 1 19 1 4 | 61 103 | (-) 9649 | 0.008518 | | 4 1 2 1 | 1 20 1 4 | 61 104 | (-) 9743 | -0.009363 | | 4 1 2 1 | 4 20 1 4 | 64 104 | (-) 9746 | 0.010687 | | 4 1 2 1 | 5 20 1 4 | 65 104 | (-) 9747 | 0.007732 | | 4 1 2 1 | 3 26 1 4 | 63 110 | (+) 10309 | 0.009561 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | -0.007931 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.009431 | | 1 1 3 1 | 1 15 1 3 | 67 71 | (-) 6647 | -0.007910 | | 1 1 3 1 | 2 15 1 3 | 68 71 | (-) 6648 | 0.011463 | | 1 1 3 1 | 6 15 1 3 | 72 71 | (-) 6652 | -0.009114 | | 1 1 3 1 | 15 15 1 3 | 81 71 | (-) 6661 | -0.007806 | | 1 1 3 1 | 16 15 1 3 | 82 71 | (+) 6662 | 0.007128 | | 1 1 3 1 | 16 15 1 3 | 82 71 | (-) 6662 | -0.008385 | | 1 1 3 1 | 17 15 1 3 | 83 71 | (+) 6663 | -0.008799 | | 1 1 3 1 | 17 15 1 3 | 83 71 | (-) 6663 | 0.010679 | | 1 1 3 1 | 20 15 1 3 | 86 71 | (-) 6666 | 0.006186 | | 1 1 3 1 | 21 15 1 3 | 87 71 | (+) 6667 | 0.008956 | | 1 1 3 1 | 21 15 1 3 | 87 71 | (-) 6667 | -0.009298 | | 1 1 3 1 | 7 12 1 4 | 73 96 | (-) 9003 | 0.008150 | | 1 1 3 1 | 2 17 1 4 | 68 101 | (-) 9468 | -0.020857 | | 1 1 3 1 | 4 17 1 4 | 70 101 | (-) 9470 | -0.013155 | | 1 1 3 1 | 5 17 1 4 | 71 101 | (-) 9471 | 0.007310 | | 1 1 3 1 | 6 17 1 4 | 72 101 | (-) 9472 | 0.011597 | | 1 1 3 1 | 19 17 1 4 | 85 101 | (-) 9485 | 0.011495 | | 1 1 3 1 | 20 17 1 4 | 86 101 | (-) 9486 | -0.023536 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.017470 | | 1 1 3 1 | 22 17 1 4 | 88 101 | (-) 9488 | 0.026787 | | 1 1 3 1 | 25 17 1 4 | 91 101 | (-) 9491 | 0.011541 | | 1 1 3 1 | 26 17 1 4 | 92 101 | (-) 9492 | -0.021045 | | 1 1 3 1 | 27 17 1 4 | 93 101 | (-) 9493 | -0.012871 | | 1 1 3 1 | 4 20 1 4 | 70 104 | (-) 9752 | -0.009493 | | 1 1 3 1 | 22 20 1 4 | 88 104 | (-) 9770 | -0.010155 | | 1 1 3 1 | 24 20 1 4 | 90 104 | (-) 9772 | 0.012868 | | 1 1 3 1 | 28 20 1 4 | 94 104 | (-) 9776 | -0.010190 | | 1 1 3 1 | 15 24 1 4 | 81 108 | (+) 10139 | 0.006280 | | 1 1 3 1 | 17 27 1 4 | 83 111 | (+) 10423 | 0.009365 | | 3 2 1 2 | 6 6 2 1 | 21 118 | (+) 11019 | -0.019965 | | 3 2 1 2 | 7 6 2 1 | 22 118 | (+) 11020 | 0.007277 | | 3 2 1 2 | 8 6 2 1 | 23 118 | (+) 11021 | -0.008809 | | 3 2 1 2 | 11 7 3 1 | 41 119 | (+) 11133 | -0.006751 | | 3 2 1 2 | 8 9 2 1 | 23 121 | (+) 11303 | -0.011936 | | 3 2 1 2 | 13 10 3 1 | 43 122 | (+) 11417 | -0.008515 | | 3 2 1 2 | 10 12 2 1 | 25 124 | (+) 11587 | 0.011246 | | 3 2 1 2 | 15 13 3 1 | 45 125 | (-) 11701 | 0.008150 | | 1 2 3 2 | 5 10 1 1 | 71 122 | (+) 11445 | 0.006824 | | 4 2 1 1 | 3 15 4 3 | 21 45 | (+) 15745 | -0.009122 | | 4 2 1 1 | 4 15 4 3 | 22 45 | (+) 15746 | -0.007312 | | 4 2 1 1 | 5 15 4 3 | 23 45 | (+) 15747 | 0.010315 | | 3 2 2 1 | 3 15 1 3 | 27 45 | (+) 15751 | -0.008332 | | 4 1 1 2 | 1 10 1 1 | 1 70 | (+) 17075 | 0.009685 | | 4 1 1 2 | 1 15 3 1 | 13 75 | (+) 17357 | 0.023716 | | 4 1 1 2 | 2 15 3 1 | 14 75 | (+) 17358 | -0.007736 | | 4 1 1 2 | 3 15 3 1 | 15 75 | (+) 17359 | 0.010585 | | 4 1 1 2 | 5 22 2 1 | 11 82 | (+) 17733 | -0.019486 | | 4 1 1 2 | 6 22 2 1 | 12 82 | (+) 17734 | 0.006801 | | 4 1 1 2 | 1 22 3 1 | 13 82 | (+) 17735 | -0.009407 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.016014 | | 3 1 2 2 | 1 20 1 1 | 25 80 | (+) 17639 | 0.010832 | | 2 1 3 2 | 2 11 1 1 | 41 71 | (+) 17169 | -0.020095 | | 2 1 3 2 | 3 11 1 1 | 42 71 | (+) 17170 | 0.006270 | | 2 1 3 2 | 4 11 1 1 | 43 71 | (+) 17171 | -0.007652 | | 2 1 3 2 | 12 23 1 1 | 51 83 | (+) 17827 | -0.011949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197656 Printed all double excitations greater than 0.006106 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4003096945 10.8929808994 2 0.4161112802 11.3229639192 3 0.4174509861 11.3594191703 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.354871621759045 @@ 4 2 -106.339070036049392 @@ 4 3 -106.337730330182993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7873 % Double Excitation Contribution : 7.2127 % ||T1||/||T2|| : 3.5867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.957895 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | 0.063391 | | 4 1 1 1 | 6 22 4 2 | 24 50 | 11506 | 0.059265 | | 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | -0.066656 | | 3 1 2 1 | 15 22 1 2 | 39 50 | 11521 | 0.059265 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.067334 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.091083 | | 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | -0.066656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.192652 Printed all double excitations greater than 0.053713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9885 % Double Excitation Contribution : 7.0115 % ||T1||/||T2|| : 3.6417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.613219 | | 2 3 | 2 1 | 41 | | -0.278388 | | 3 2 | 1 1 | 25 | | 0.613219 | | 3 2 | 2 1 | 26 | | -0.278388 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.055193 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.055193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.192861 Printed all double excitations greater than 0.052958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1178 % Double Excitation Contribution : 6.8822 % ||T1||/||T2|| : 3.6783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.615861 | | 2 3 | 2 1 | 41 | | -0.274539 | | 3 2 | 1 1 | 25 | | -0.615861 | | 3 2 | 2 1 | 26 | | 0.274539 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.055515 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.055515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.192995 Printed all double excitations greater than 0.052468 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4008588056 10.9079229739 2 0.4142158110 11.2713855777 3 0.4172264018 11.3533079220 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.354322510605371 @@ 4 2 -106.340965505282711 @@ 4 3 -106.337954914430455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3060 % Double Excitation Contribution (+/-): 0.8336 % / 1.8604 % ||T1||/||T2|| : 6.0099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.980393 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 22 1 2 | 26 50 | (-) 11508 | 0.034130 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.033109 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.046646 | | 2 1 3 1 | 2 22 1 2 | 41 50 | (-) 11523 | 0.034130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197288 Printed all double excitations greater than 0.032827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3932 % Double Excitation Contribution (+/-): 0.8786 % / 1.7282 % ||T1||/||T2|| : 6.1124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.617453 | | 2 3 | 2 1 | 41 | | -0.298548 | | 3 2 | 1 1 | 25 | | 0.617453 | | 3 2 | 2 1 | 26 | | -0.298548 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006688 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.006811 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.006811 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006688 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.008108 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.008417 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008322 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | 0.007049 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.007237 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010568 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022029 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.018298 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024475 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011952 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.019371 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.012687 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.006719 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.008539 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | 0.007111 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.009465 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.010095 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.007824 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008218 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009918 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007863 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.007796 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.018223 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.020450 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.014464 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.016005 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.012910 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.014394 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.025772 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.027677 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | -0.007850 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | 0.008997 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.007268 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.007719 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.016397 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.017234 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.009922 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.011139 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | -0.008584 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.009093 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011952 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019371 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.012687 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.014562 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007824 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009918 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.007796 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.018223 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.020450 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.014464 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.016005 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.012910 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.014394 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.009328 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.014562 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.019470 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.014326 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.016189 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.019464 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021429 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.010457 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010983 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.015880 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.016865 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010763 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011306 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.007136 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007464 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009328 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019470 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.016189 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021429 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008644 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.006771 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010931 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.008902 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.025772 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.027677 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | -0.007850 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | 0.008997 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.007268 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.007719 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.016397 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.017234 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009922 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.011139 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | -0.008584 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.009093 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008644 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.006771 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010931 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.008902 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.008108 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.008417 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008322 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | 0.007049 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.007237 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010983 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.016865 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011306 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010568 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022029 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.018298 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024475 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.006719 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.008539 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | 0.007111 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.009465 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.010095 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.007136 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007464 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014326 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.010457 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.015880 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007863 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.019464 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008218 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197376 Printed all double excitations greater than 0.006458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2864 % Double Excitation Contribution (+/-): 0.9123 % / 1.8013 % ||T1||/||T2|| : 5.9876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.628736 | | 2 3 | 2 1 | 41 | | -0.281913 | | 3 2 | 1 1 | 25 | | -0.628736 | | 3 2 | 2 1 | 26 | | 0.281913 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.006825 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.006825 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.006825 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006825 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.008277 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.008594 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008497 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | -0.007192 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.007386 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.012286 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.023134 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.018877 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.025125 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.012226 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.019793 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.012960 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.008172 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | -0.006827 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.008987 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.009547 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.007873 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008292 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.009574 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007733 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.007235 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.018711 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.020955 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.014853 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.016404 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.013248 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.014724 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.026403 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.028328 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | -0.008035 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | 0.009184 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.007379 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.007893 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.016752 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.017603 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.010129 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.011379 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | -0.008762 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.009280 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.012226 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019793 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.012960 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.015313 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007873 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009574 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.007235 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.018711 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.020955 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.014853 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.016404 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.013248 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.014724 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.009749 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.015313 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.020109 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.014952 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.016634 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.020197 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021896 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.010876 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.011208 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.016330 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.017143 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.011038 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.011511 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.006775 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.007081 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009749 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020109 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.016634 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021896 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.009392 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.006718 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010639 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.008492 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.026403 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.028328 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | 0.008035 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.009184 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.007379 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.007893 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.016752 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.017603 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.010129 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011379 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | 0.008762 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.009280 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.009392 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.006718 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.010639 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.008492 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.008277 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.008594 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008497 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | 0.007192 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.007386 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.011208 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.017143 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011511 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012286 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023134 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.018877 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.025125 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.008172 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | 0.006827 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008987 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.009547 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006775 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007081 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014952 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.010876 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.016330 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007733 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.020197 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008292 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197268 Printed all double excitations greater than 0.006589 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -106.7551813162349248 Iter. 1: Coupled cluster CCSD energy : -106.7484052944492561 Iter. 2: Coupled cluster CCSD energy : -106.7512950306072668 Iter. 3: Coupled cluster CCSD energy : -106.7529305978522558 Iter. 4: Coupled cluster CCSD energy : -106.7527640627857437 Iter. 5: Coupled cluster CCSD energy : -106.7526463827778116 Iter. 6: Coupled cluster CCSD energy : -106.7526242943992969 Iter. 7: Coupled cluster CCSD energy : -106.7526140409208750 Iter. 8: Coupled cluster CCSD energy : -106.7526148333226814 Iter. 9: Coupled cluster CCSD energy : -106.7526175979295715 Iter. 10: Coupled cluster CCSD energy : -106.7526176437402938 Iter. 11: Coupled cluster CCSD energy : -106.7526179281663019 Iter. 12: Coupled cluster CCSD energy : -106.7526180595590404 Iter. 13: Coupled cluster CCSD energy : -106.7526180221557297 Iter. 14: Coupled cluster CCSD energy : -106.7526179705457139 Iter. 15: Coupled cluster CCSD energy : -106.7526179619380144 CCSD energy converged to within 0.10D-07 is -106.752617961938 Final 2-norm of the CC vector function: 2.56570235D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.4386894844 Total RSTAR energy: -106.7551813162 Total CCSD energy: -106.7526179619 +--------------------------------------------+ ! 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: 20710 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 0.2211640758 6.0181806405 2 0.3032017405 8.2505390543 3 0.3549124348 9.6576586255 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.531453886119522 @@ 1 2 -106.449416221421657 @@ 1 3 -106.397705527091915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3696 % Double Excitation Contribution : 4.6304 % ||T1||/||T2|| : 4.5383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.788937 | | 1 1 | 2 4 | 86 | | -0.290997 | | 1 1 | 3 4 | 87 | | 0.408219 | | 1 1 | 4 4 | 88 | | -0.227916 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.054309 | | 1 1 1 1 | 12 1 4 4 | 96 85 | 4645 | 0.046864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195315 Printed all double excitations greater than 0.043037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5549 % Double Excitation Contribution : 4.4451 % ||T1||/||T2|| : 4.6364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.220071 | | 1 1 | 2 4 | 86 | | 0.836145 | | 1 1 | 3 4 | 87 | | 0.313026 | | 1 1 | 4 4 | 88 | | 0.246759 | | 1 1 | 6 4 | 90 | | 0.200733 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.069311 | | 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | 0.049975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195504 Printed all double excitations greater than 0.042167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5926 % Double Excitation Contribution : 4.4074 % ||T1||/||T2|| : 4.6571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.528948 | | 1 1 | 3 4 | 87 | | 0.757891 | | 1 1 | 4 4 | 88 | | -0.221961 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.051826 | | 1 1 1 1 | 12 3 4 4 | 96 87 | 4647 | 0.046036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.195543 Printed all double excitations greater than 0.041988 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 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 0.2106984868 5.7333974760 2 0.2974803212 8.0948513163 3 0.3523352746 9.5875305288 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.541919475166253 @@ 1 2 -106.455137640691433 @@ 1 3 -106.400282687303005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5848 % Double Excitation Contribution (+/-): 0.3899 % / 1.0253 % ||T1||/||T2|| : 8.3464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.778816 | | 1 1 | 2 4 | 86 | | -0.318675 | | 1 1 | 3 4 | 87 | | 0.427191 | | 1 1 | 4 4 | 88 | | -0.240535 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.024554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198580 Printed all double excitations greater than 0.023792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5187 % Double Excitation Contribution (+/-): 0.4012 % / 1.0802 % ||T1||/||T2|| : 8.1551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.243834 | | 1 1 | 2 4 | 86 | | 0.815594 | | 1 1 | 3 4 | 87 | | 0.341468 | | 1 1 | 4 4 | 88 | | 0.249718 | | 1 1 | 6 4 | 90 | | 0.261956 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.025817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4543 % Double Excitation Contribution (+/-): 0.4167 % / 1.1289 % ||T1||/||T2|| : 7.9810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.562623 | | 1 1 | 3 4 | 87 | | 0.748846 | | 1 1 | 4 4 | 88 | | -0.219148 | | 1 1 | 7 4 | 91 | | -0.201145 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.025378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024865 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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 0.2945691446 8.0156341698 2 0.3717839670 10.1167563705 3 0.3789252857 10.3110815355 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.458048817350729 @@ 2 2 -106.380833994888164 @@ 2 3 -106.373692676260092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5709 % Double Excitation Contribution : 4.4291 % ||T1||/||T2|| : 4.6452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.832486 | | 2 1 | 2 4 | 47 | | -0.471480 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.042392 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.058886 | | 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | 0.049162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.195521 Printed all double excitations greater than 0.042091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5422 % Double Excitation Contribution : 4.4578 % ||T1||/||T2|| : 4.6295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.748896 | | 1 2 | 2 1 | 62 | | -0.306520 | | 1 2 | 3 1 | 63 | | 0.373317 | | 1 2 | 4 1 | 64 | | -0.227807 | | 2 1 | 2 4 | 47 | | -0.230303 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.052010 | | 1 1 2 1 | 26 8 1 4 | 86 92 | 8640 | 0.047122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.195491 Printed all double excitations greater than 0.042227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5206 % Double Excitation Contribution : 4.4794 % ||T1||/||T2|| : 4.6178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.241075 | | 2 1 | 1 4 | 46 | | 0.461598 | | 2 1 | 2 4 | 47 | | 0.773305 | | 2 1 | 4 4 | 49 | | -0.232425 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.052317 | | 2 1 1 1 | 3 15 4 3 | 48 71 | 6628 | 0.045045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.195469 Printed all double excitations greater than 0.042329 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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 0.2923416841 7.9550218857 2 0.3664616978 9.9719300581 3 0.3763432153 10.2408198273 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.460276277872580 @@ 2 2 -106.386156264099526 @@ 2 3 -106.376274746601140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5188 % Double Excitation Contribution (+/-): 0.3802 % / 1.1010 % ||T1||/||T2|| : 8.1556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.831396 | | 2 1 | 2 4 | 47 | | -0.494583 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.029399 | | 4 1 3 1 | 6 13 1 3 | 94 69 | (-) 6486 | -0.024603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024341 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6066 % Double Excitation Contribution (+/-): 0.3406 % / 1.0528 % ||T1||/||T2|| : 8.4122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.771765 | | 1 2 | 2 1 | 62 | | -0.340631 | | 1 2 | 3 1 | 63 | | 0.392987 | | 1 2 | 4 1 | 64 | | -0.269344 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.025056 | | 1 1 2 1 | 26 8 1 4 | 86 92 | (-) 8640 | -0.023790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.198602 Printed all double excitations greater than 0.023609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4995 % Double Excitation Contribution (+/-): 0.3957 % / 1.1048 % ||T1||/||T2|| : 8.1021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.514832 | | 2 1 | 2 4 | 47 | | 0.795755 | | 2 1 | 4 4 | 49 | | -0.258257 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.026927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024499 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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 0.2945691446 8.0156341698 2 0.3717839670 10.1167563705 3 0.3789252857 10.3110815355 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.458048817350729 @@ 3 2 -106.380833994888164 @@ 3 3 -106.373692676260092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5709 % Double Excitation Contribution : 4.4291 % ||T1||/||T2|| : 4.6452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.832486 | | 3 1 | 2 4 | 47 | | -0.471480 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.042392 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.058886 | | 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | 0.049162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.195521 Printed all double excitations greater than 0.042091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5422 % Double Excitation Contribution : 4.4578 % ||T1||/||T2|| : 4.6295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.748896 | | 1 3 | 2 1 | 68 | | -0.306520 | | 1 3 | 3 1 | 69 | | 0.373317 | | 1 3 | 4 1 | 70 | | -0.227807 | | 3 1 | 2 4 | 47 | | -0.230303 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.052010 | | 3 1 1 1 | 13 18 1 4 | 13 102 | 9507 | 0.047122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.195491 Printed all double excitations greater than 0.042227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5206 % Double Excitation Contribution : 4.4794 % ||T1||/||T2|| : 4.6178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.241075 | | 3 1 | 1 4 | 46 | | 0.461598 | | 3 1 | 2 4 | 47 | | 0.773305 | | 3 1 | 4 4 | 49 | | -0.232425 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.052317 | | 3 1 1 1 | 3 15 4 3 | 48 71 | 6628 | 0.045045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.195469 Printed all double excitations greater than 0.042329 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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 0.2923416841 7.9550218857 2 0.3664616978 9.9719300581 3 0.3763432153 10.2408198273 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.460276277872580 @@ 3 2 -106.386156264099526 @@ 3 3 -106.376274746601155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5188 % Double Excitation Contribution (+/-): 0.3802 % / 1.1010 % ||T1||/||T2|| : 8.1556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.831396 | | 3 1 | 2 4 | 47 | | -0.494583 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.029399 | | 1 1 3 1 | 28 13 1 3 | 94 69 | (-) 6486 | -0.024603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024341 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6066 % Double Excitation Contribution (+/-): 0.3406 % / 1.0528 % ||T1||/||T2|| : 8.4122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.771765 | | 1 3 | 2 1 | 68 | | -0.340631 | | 1 3 | 3 1 | 69 | | 0.392987 | | 1 3 | 4 1 | 70 | | -0.269344 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.025056 | | 3 1 1 1 | 13 18 1 4 | 13 102 | (-) 9507 | -0.023790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.198602 Printed all double excitations greater than 0.023609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4995 % Double Excitation Contribution (+/-): 0.3957 % / 1.1048 % ||T1||/||T2|| : 8.1021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.514832 | | 3 1 | 2 4 | 47 | | 0.795755 | | 3 1 | 4 4 | 49 | | -0.258257 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.026927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024499 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 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 0.4334208262 11.7939806265 2 0.4462623566 12.1434164430 3 0.4478453034 12.1864906180 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.319197135733049 @@ 4 2 -106.306355605370442 @@ 4 3 -106.304772658518004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5405 % Double Excitation Contribution : 4.4595 % ||T1||/||T2|| : 4.6286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.970070 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | 0.057002 | | 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | -0.049499 | | 3 1 2 1 | 6 22 1 2 | 30 50 | 11512 | 0.045005 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.066734 | | 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | -0.049499 | | 2 1 3 1 | 6 22 1 2 | 45 50 | 11527 | 0.045005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195490 Printed all double excitations greater than 0.042235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6840 % Double Excitation Contribution : 4.3160 % ||T1||/||T2|| : 4.7084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.590743 | | 2 3 | 2 1 | 41 | | -0.329575 | | 3 2 | 1 1 | 25 | | 0.590743 | | 3 2 | 2 1 | 26 | | -0.329575 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.011987 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.011987 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014165 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.014058 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.014058 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014165 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.009147 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.009758 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.013632 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.013718 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011654 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.014726 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.030045 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.025812 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.038100 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.020092 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.035023 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.022761 | | 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | 0.008787 | | 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | -0.010591 | | 4 1 1 1 | 1 12 4 3 | 19 68 | 12473 | -0.009271 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.016513 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.009540 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.015822 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.011355 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.018682 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.015818 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.008897 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | 0.018638 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.016185 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.014618 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.033520 | | 4 1 1 1 | 1 21 3 4 | 13 105 | 14465 | -0.011372 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.025549 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.010209 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.017235 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.014176 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.020092 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.035023 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.022761 | | 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.008787 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.009540 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.015822 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.011355 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.018682 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.015818 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.008897 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.018638 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.016185 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.014618 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.012771 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.025006 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.021328 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.030491 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.016717 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.027032 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.018067 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.013599 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.008937 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.009147 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.009758 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.012771 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.025006 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.021328 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.030491 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.010064 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.018064 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.013785 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.022285 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.009941 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.019917 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.011439 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.033520 | | 2 1 3 1 | 4 9 1 3 | 43 65 | 12335 | -0.011372 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.025549 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.010209 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.017235 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.014176 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.010064 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.018064 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.013785 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.022285 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.009941 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.019917 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.011439 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.013632 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.013718 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | 0.011654 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.016717 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.027032 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.018067 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.014726 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.030045 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.025812 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.038100 | | 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | -0.010591 | | 2 1 3 1 | 4 23 1 4 | 43 107 | 14603 | -0.009271 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.016513 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.013599 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.008937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195636 Printed all double excitations greater than 0.008310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8462 % Double Excitation Contribution : 4.1538 % ||T1||/||T2|| : 4.8036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.593567 | | 2 3 | 2 1 | 41 | | -0.326721 | | 3 2 | 1 1 | 25 | | -0.593567 | | 3 2 | 2 1 | 26 | | 0.326721 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.012051 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.012051 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014263 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014263 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.014263 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014263 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.009124 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.009790 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.013656 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.013776 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011692 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.012635 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.028934 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.025507 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.037842 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.020097 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.035013 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.022795 | | 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | -0.008792 | | 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | 0.010566 | | 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.008196 | | 4 1 1 1 | 1 12 4 3 | 19 68 | 12473 | 0.009280 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.016390 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.009105 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.015126 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.011038 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.018238 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.015811 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.008909 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | 0.018745 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.016265 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.014716 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.033691 | | 4 1 1 1 | 1 21 3 4 | 13 105 | 14465 | -0.011453 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.025666 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.010253 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.017321 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.014239 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.020097 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.035013 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.022795 | | 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.008792 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.009105 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.015126 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.011038 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.018238 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.015811 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.008909 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.018745 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.016265 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.014716 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.012635 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.024874 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.021298 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.030531 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.016773 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.027197 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.018186 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.013486 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.008871 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.009124 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.009790 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.012635 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.024874 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.021298 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.030531 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.015126 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.012663 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.021192 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.009647 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.019409 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.011186 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.033691 | | 2 1 3 1 | 4 9 1 3 | 43 65 | 12335 | 0.011453 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.025666 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.010253 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.017321 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.014239 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.015126 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.012663 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.021192 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.009647 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.019409 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.011186 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.013656 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.013776 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | 0.011692 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.016773 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.027197 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.018186 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.012635 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.028934 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.025507 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.037842 | | 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | -0.010566 | | 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | 0.008196 | | 2 1 3 1 | 4 23 1 4 | 43 107 | 14603 | -0.009280 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.016390 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.013486 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.008871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195802 Printed all double excitations greater than 0.008152 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 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 0.4336771534 11.8009556449 2 0.4426278001 12.0445151306 3 0.4473843422 12.1739472249 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.318940808513958 @@ 4 2 -106.309990161833809 @@ 4 3 -106.305233619746829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4478 % Double Excitation Contribution (+/-): 0.4142 % / 1.1380 % ||T1||/||T2|| : 7.9639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.984166 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | -0.028790 | | 3 1 2 1 | 2 22 1 2 | 26 50 | (-) 11508 | 0.025220 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.033705 | | 2 1 3 1 | 2 22 1 2 | 41 50 | (-) 11523 | 0.025220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6005 % Double Excitation Contribution (+/-): 0.3701 % / 1.0294 % ||T1||/||T2|| : 8.3936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.582962 | | 2 3 | 2 1 | 41 | | -0.352092 | | 3 2 | 1 1 | 25 | | 0.582962 | | 3 2 | 2 1 | 26 | | -0.352092 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.005905 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.005905 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006899 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.006996 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.006996 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006899 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.004811 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.005513 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006711 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.006762 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | 0.004801 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.005747 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.006131 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014108 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.012466 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.018571 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.009869 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.017262 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.011230 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.005811 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | 0.005050 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.007607 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.008933 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.006359 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.005322 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.006313 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009245 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.006926 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008325 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.004749 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.007942 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.009273 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.006887 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.008033 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.006255 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.007270 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.014377 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.016568 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | 0.005649 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.010989 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.012625 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.005023 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.006884 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.008509 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | -0.005974 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.007003 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.009869 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.017262 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.011230 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.007413 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.006359 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.005322 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009245 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008325 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.004749 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.007942 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.009273 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.006887 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.008033 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.006255 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.007270 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.004904 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.007413 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.011466 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.008090 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.010195 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.011847 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014758 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.007015 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008187 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010929 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.013286 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.007514 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.008895 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006377 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007324 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.004811 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.004811 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.004904 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.011466 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.010195 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.014758 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.007939 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.006790 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011308 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005262 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010599 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.006157 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.014377 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.016568 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | 0.005649 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.010989 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.012625 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.005023 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.006884 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.008509 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | -0.005974 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.007003 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.007939 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.006790 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.011308 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.005262 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.010599 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.006157 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.005513 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006711 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.006762 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | 0.004801 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.005747 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008187 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.013286 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.008895 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.006131 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014108 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.012466 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.018571 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.005811 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | 0.005050 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.007607 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.008933 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006377 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007324 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.004811 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.008090 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007015 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.010929 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.006926 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.011847 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.006313 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.007514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.004732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5404 % Double Excitation Contribution (+/-): 0.3833 % / 1.0763 % ||T1||/||T2|| : 8.2166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.600096 | | 2 3 | 2 1 | 41 | | -0.333475 | | 3 2 | 1 1 | 25 | | -0.600096 | | 3 2 | 2 1 | 26 | | 0.333475 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006103 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006103 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007136 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007136 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007136 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007136 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.004954 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.005685 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.006919 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.006965 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | -0.004945 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.005911 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.007398 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.015164 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.013061 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.019318 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.010204 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.017825 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.011589 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.005467 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.007129 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.008371 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.006271 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.005105 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.006410 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.008895 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006944 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.007775 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.008183 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.009519 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.007099 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.008257 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.006443 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.007451 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.014802 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.017036 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | -0.004845 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | 0.005788 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.011300 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.012976 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.005181 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007075 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.008755 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | -0.006143 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.007198 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010204 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.017825 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.011589 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.007947 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.006271 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.005105 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.008895 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.007775 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.008183 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.009519 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.007099 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.008257 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.006443 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.007451 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.005139 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.007947 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.011926 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.008575 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.010565 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.012503 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.015207 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.007425 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.008436 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011454 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013609 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.007851 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.009124 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.005996 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006892 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.004954 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.005139 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.011926 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.010565 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.015207 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.004937 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008905 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.006905 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011163 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005049 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010173 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.005863 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.014802 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.017036 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | 0.004845 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.005788 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.011300 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.012976 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.005181 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007075 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008755 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | 0.006143 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.007198 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.004937 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.008905 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.006905 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011163 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.005049 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010173 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.005863 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.005685 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006919 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.006965 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | 0.004945 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.005911 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008436 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.013609 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.009124 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.007398 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015164 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.013061 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.019318 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.005467 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.007129 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.008371 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.005996 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006892 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.008575 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007425 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.011454 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.006944 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.012503 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.006410 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.007851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198535 Printed all double excitations greater than 0.004833 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -106.7526179619380144 Iter. 1: Coupled cluster CC3 energy : -106.7613903590774953 Iter. 2: Coupled cluster CC3 energy : -106.7608570403515813 Iter. 3: Coupled cluster CC3 energy : -106.7609636282052605 Iter. 4: Coupled cluster CC3 energy : -106.7610200642838407 Iter. 5: Coupled cluster CC3 energy : -106.7610340395503385 Iter. 6: Coupled cluster CC3 energy : -106.7610281436511599 Iter. 7: Coupled cluster CC3 energy : -106.7610312077953978 Iter. 8: Coupled cluster CC3 energy : -106.7610320715780574 Iter. 9: Coupled cluster CC3 energy : -106.7610316861667172 Iter. 10: Coupled cluster CC3 energy : -106.7610317619879226 Iter. 11: Coupled cluster CC3 energy : -106.7610317639013999 CC3 energy converged to within 0.10D-07 is -106.761031763901 Final 2-norm of the CC vector function: 9.27946509D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.4386894844 Total RSTAR energy: -106.7526179619 Total CC3 energy: -106.7610317639 +--------------------------------------------+ ! 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: 20710 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= 0.354912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2194724671 5.9721496268 2 0.3024949816 8.2313071649 3 0.3541611533 9.6372152154 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.541559296762813 @@ 1 2 -106.458536782339067 @@ 1 3 -106.406870610574302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3285 % Double Excitation Contribution : 8.6715 % ||T1||/||T2|| : 3.2453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.772399 | | 1 1 | 2 4 | 86 | | -0.279171 | | 1 1 | 3 4 | 87 | | 0.405790 | | 1 1 | 4 4 | 88 | | -0.217026 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.066369 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.076699 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.083285 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.059083 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.059083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.191132 Printed all double excitations greater than 0.058895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0911 % Double Excitation Contribution : 7.9089 % ||T1||/||T2|| : 3.4123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.205461 | | 1 1 | 2 4 | 86 | | 0.820945 | | 1 1 | 3 4 | 87 | | 0.309657 | | 1 1 | 4 4 | 88 | | 0.246456 | | 1 1 | 6 4 | 90 | | 0.198161 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.104847 | | 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | 0.061107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.191928 Printed all double excitations greater than 0.056245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1024 % Double Excitation Contribution : 7.8976 % ||T1||/||T2|| : 3.4150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.521368 | | 1 1 | 3 4 | 87 | | 0.741966 | | 1 1 | 4 4 | 88 | | -0.213344 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.063690 | | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.077553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.191940 Printed all double excitations greater than 0.056205 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= 0.354161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219473 5.972152 2 0.302494 8.231273 3 0.354160 9.637178 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.406871986333030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3285 % Double Excitation Contribution : 8.6715 % ||T1||/||T2|| : 3.2453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.772400 | | 1 1 | 2 4 | 86 | | -0.279171 | | 1 1 | 3 4 | 87 | | 0.405788 | | 1 1 | 4 4 | 88 | | -0.217025 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.066369 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.076699 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.083285 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.059083 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.059083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.191132 Printed all double excitations greater than 0.058895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0911 % Double Excitation Contribution : 7.9089 % ||T1||/||T2|| : 3.4123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.205461 | | 1 1 | 2 4 | 86 | | 0.820946 | | 1 1 | 3 4 | 87 | | 0.309655 | | 1 1 | 4 4 | 88 | | 0.246457 | | 1 1 | 6 4 | 90 | | 0.198161 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.104847 | | 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | 0.061107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.191928 Printed all double excitations greater than 0.056245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1024 % Double Excitation Contribution : 7.8976 % ||T1||/||T2|| : 3.4150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.521365 | | 1 1 | 3 4 | 87 | | 0.741969 | | 1 1 | 4 4 | 88 | | -0.213344 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.063690 | | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.077553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.191940 Printed all double excitations greater than 0.056205 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= 0.302494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219530 5.973715 2 0.302514 8.231820 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.458517943730754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4912 % Double Excitation Contribution : 8.5088 % ||T1||/||T2|| : 3.2791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.773055 | | 1 1 | 2 4 | 86 | | -0.279684 | | 1 1 | 3 4 | 87 | | 0.405941 | | 1 1 | 4 4 | 88 | | -0.217405 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.065065 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.075254 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.082318 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.058540 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.058540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.191302 Printed all double excitations greater than 0.058340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2185 % Double Excitation Contribution : 7.7815 % ||T1||/||T2|| : 3.4425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.205881 | | 1 1 | 2 4 | 86 | | 0.821486 | | 1 1 | 3 4 | 87 | | 0.309933 | | 1 1 | 4 4 | 88 | | 0.246475 | | 1 1 | 6 4 | 90 | | 0.198233 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.103708 | | 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | 0.060871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.192061 Printed all double excitations greater than 0.055791 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219605 5.975746 Converged root to diff. -0.000075 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.541427116378756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7221 % Double Excitation Contribution : 8.2779 % ||T1||/||T2|| : 3.3287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.773965 | | 1 1 | 2 4 | 86 | | -0.280157 | | 1 1 | 3 4 | 87 | | 0.406267 | | 1 1 | 4 4 | 88 | | -0.218072 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.063190 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.073198 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.080905 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.057744 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.057744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.191543 Printed all double excitations greater than 0.057543 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 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= 0.352335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2122977524 5.7769157065 2 0.2981586962 8.1133108389 3 0.3521190976 9.5816480533 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.548734011536666 @@ 1 2 -106.462873067661334 @@ 1 3 -106.408912666271803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5134 % Double Excitation Contribution (+/-): 0.7332 % / 1.7534 % ||T1||/||T2|| : 6.2622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.777047 | | 1 1 | 2 4 | 86 | | -0.312749 | | 1 1 | 3 4 | 87 | | 0.425306 | | 1 1 | 4 4 | 88 | | -0.237303 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.039030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.197498 Printed all double excitations greater than 0.031538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2498 % Double Excitation Contribution (+/-): 0.7756 % / 1.9746 % ||T1||/||T2|| : 5.9465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.233459 | | 1 1 | 2 4 | 86 | | 0.815566 | | 1 1 | 3 4 | 87 | | 0.332768 | | 1 1 | 4 4 | 88 | | 0.253402 | | 1 1 | 6 4 | 90 | | 0.255847 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.035956 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.039626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197231 Printed all double excitations greater than 0.033167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0632 % Double Excitation Contribution (+/-): 0.8262 % / 2.1106 % ||T1||/||T2|| : 5.7490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.553426 | | 1 1 | 3 4 | 87 | | 0.747696 | | 1 1 | 4 4 | 88 | | -0.216362 | | 1 1 | 7 4 | 91 | | -0.201637 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | -0.042055 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.039170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197041 Printed all double excitations greater than 0.034274 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= 0.352119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212296 5.776861 2 0.298157 8.113255 3 0.352117 9.581590 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.408914813938978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5134 % Double Excitation Contribution (+/-): 0.7332 % / 1.7534 % ||T1||/||T2|| : 6.2622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.777048 | | 1 1 | 2 4 | 86 | | -0.312747 | | 1 1 | 3 4 | 87 | | 0.425306 | | 1 1 | 4 4 | 88 | | -0.237302 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.039030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.197498 Printed all double excitations greater than 0.031538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2498 % Double Excitation Contribution (+/-): 0.7756 % / 1.9746 % ||T1||/||T2|| : 5.9465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.233458 | | 1 1 | 2 4 | 86 | | 0.815567 | | 1 1 | 3 4 | 87 | | 0.332766 | | 1 1 | 4 4 | 88 | | 0.253402 | | 1 1 | 6 4 | 90 | | 0.255847 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.035956 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.039626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197231 Printed all double excitations greater than 0.033167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0632 % Double Excitation Contribution (+/-): 0.8262 % / 2.1106 % ||T1||/||T2|| : 5.7490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.553425 | | 1 1 | 3 4 | 87 | | 0.747696 | | 1 1 | 4 4 | 88 | | -0.216363 | | 1 1 | 7 4 | 91 | | -0.201637 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | -0.042055 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.039170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197041 Printed all double excitations greater than 0.034274 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= 0.298157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212231 5.775113 2 0.298131 8.112566 Converged root to diff. 0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.462900452906069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5521 % Double Excitation Contribution (+/-): 0.7201 % / 1.7278 % ||T1||/||T2|| : 6.3127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.777178 | | 1 1 | 2 4 | 86 | | -0.312958 | | 1 1 | 3 4 | 87 | | 0.425313 | | 1 1 | 4 4 | 88 | | -0.237365 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.038518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197537 Printed all double excitations greater than 0.031292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2997 % Double Excitation Contribution (+/-): 0.7609 % / 1.9393 % ||T1||/||T2|| : 6.0028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.233866 | | 1 1 | 2 4 | 86 | | 0.815656 | | 1 1 | 3 4 | 87 | | 0.333038 | | 1 1 | 4 4 | 88 | | 0.253314 | | 1 1 | 6 4 | 90 | | 0.255878 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.035161 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.039177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197281 Printed all double excitations greater than 0.032865 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.212231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212136 5.772524 Converged root to diff. 0.000095 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.548895393393067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6078 % Double Excitation Contribution (+/-): 0.7013 % / 1.6909 % ||T1||/||T2|| : 6.3876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.777382 | | 1 1 | 2 4 | 86 | | -0.313016 | | 1 1 | 3 4 | 87 | | 0.425479 | | 1 1 | 4 4 | 88 | | -0.237430 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.037780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.197593 Printed all double excitations greater than 0.030934 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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= 0.378925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2944802043 8.0132139805 2 0.3718462782 10.1184519438 3 0.3784258556 10.2974913506 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.466551559636812 @@ 2 2 -106.389185485679036 @@ 2 3 -106.382605908343365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0195 % Double Excitation Contribution : 7.9805 % ||T1||/||T2|| : 3.3957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.816305 | | 2 1 | 2 4 | 47 | | -0.464083 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.056889 | | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.060965 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.059925 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.060187 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.090592 | | 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | 0.060632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.191854 Printed all double excitations greater than 0.056500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4379 % Double Excitation Contribution : 7.5621 % ||T1||/||T2|| : 3.4963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.743238 | | 1 2 | 2 1 | 62 | | -0.300609 | | 1 2 | 3 1 | 63 | | 0.373154 | | 1 2 | 4 1 | 64 | | -0.224693 | | 2 1 | 2 4 | 47 | | -0.207981 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.065329 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.055728 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.057515 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.067494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.192289 Printed all double excitations greater than 0.054998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0533 % Double Excitation Contribution : 7.9467 % ||T1||/||T2|| : 3.4035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.222373 | | 2 1 | 1 4 | 46 | | 0.454998 | | 2 1 | 2 4 | 47 | | 0.763123 | | 2 1 | 4 4 | 49 | | -0.231637 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.078356 | | 1 1 2 1 | 8 15 1 3 | 68 71 | 6648 | -0.058458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.191889 Printed all double excitations greater than 0.056380 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= 0.378426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294480 8.013205 2 0.371846 10.118438 3 0.378425 10.297480 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 -106.382606333675483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0195 % Double Excitation Contribution : 7.9805 % ||T1||/||T2|| : 3.3957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.816305 | | 2 1 | 2 4 | 47 | | -0.464083 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.056889 | | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.060965 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.059925 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.060187 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.090592 | | 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | 0.060632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.191854 Printed all double excitations greater than 0.056500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4379 % Double Excitation Contribution : 7.5621 % ||T1||/||T2|| : 3.4963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.743235 | | 1 2 | 2 1 | 62 | | -0.300607 | | 1 2 | 3 1 | 63 | | 0.373152 | | 1 2 | 4 1 | 64 | | -0.224692 | | 2 1 | 2 4 | 47 | | -0.207993 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.065328 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.055728 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.057514 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.067493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.192289 Printed all double excitations greater than 0.054998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0533 % Double Excitation Contribution : 7.9467 % ||T1||/||T2|| : 3.4035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.222384 | | 2 1 | 1 4 | 46 | | 0.454995 | | 2 1 | 2 4 | 47 | | 0.763120 | | 2 1 | 4 4 | 49 | | -0.231637 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.078356 | | 1 1 2 1 | 8 15 1 3 | 68 71 | 6648 | -0.058458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.191889 Printed all double excitations greater than 0.056380 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= 0.371846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294482 8.013256 2 0.371846 10.118439 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 -106.389185973722221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0379 % Double Excitation Contribution : 7.9621 % ||T1||/||T2|| : 3.3999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.816400 | | 2 1 | 2 4 | 47 | | -0.464114 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.056781 | | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.060890 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.059850 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.060016 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.090449 | | 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | 0.060602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.191873 Printed all double excitations greater than 0.056434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4530 % Double Excitation Contribution : 7.5470 % ||T1||/||T2|| : 3.5001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.743294 | | 1 2 | 2 1 | 62 | | -0.300625 | | 1 2 | 3 1 | 63 | | 0.373188 | | 1 2 | 4 1 | 64 | | -0.224716 | | 2 1 | 2 4 | 47 | | -0.208007 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.065212 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.055669 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.057437 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.067439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.192305 Printed all double excitations greater than 0.054943 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294497 8.013666 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.466534936643384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2293 % Double Excitation Contribution : 7.7707 % ||T1||/||T2|| : 3.4451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.817353 | | 2 1 | 2 4 | 47 | | -0.464432 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.060129 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.059079 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.058230 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.088948 | | 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | 0.060243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.192072 Printed all double excitations greater than 0.055752 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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= 0.376343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2927006175 7.9647889626 2 0.3677058599 10.0057854307 3 0.3763816258 10.2418650293 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.468331146354771 @@ 2 2 -106.393325903976020 @@ 2 3 -106.384650138099445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2521 % Double Excitation Contribution (+/-): 0.7127 % / 2.0352 % ||T1||/||T2|| : 5.9491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.827114 | | 2 1 | 2 4 | 47 | | -0.490363 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.045825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.197233 Printed all double excitations greater than 0.033153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5229 % Double Excitation Contribution (+/-): 0.6449 % / 1.8322 % ||T1||/||T2|| : 6.2745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.764847 | | 1 2 | 2 1 | 62 | | -0.331156 | | 1 2 | 3 1 | 63 | | 0.390410 | | 1 2 | 4 1 | 64 | | -0.261722 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 4 4 | 56 92 | (-) 8610 | 0.032936 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.032585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.197507 Printed all double excitations greater than 0.031478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2267 % Double Excitation Contribution (+/-): 0.7583 % / 2.0151 % ||T1||/||T2|| : 5.9210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.502005 | | 2 1 | 2 4 | 47 | | 0.788296 | | 2 1 | 4 4 | 49 | | -0.256105 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.040417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197207 Printed all double excitations greater than 0.033307 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= 0.376382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292701 7.964799 2 0.367706 10.005794 3 0.376382 10.241875 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 -106.384649784638810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2521 % Double Excitation Contribution (+/-): 0.7127 % / 2.0352 % ||T1||/||T2|| : 5.9491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.827113 | | 2 1 | 2 4 | 47 | | -0.490364 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.045825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.197233 Printed all double excitations greater than 0.033153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5229 % Double Excitation Contribution (+/-): 0.6449 % / 1.8322 % ||T1||/||T2|| : 6.2745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.764847 | | 1 2 | 2 1 | 62 | | -0.331156 | | 1 2 | 3 1 | 63 | | 0.390410 | | 1 2 | 4 1 | 64 | | -0.261722 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 4 4 | 56 92 | (-) 8610 | 0.032936 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.032585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.197507 Printed all double excitations greater than 0.031478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2267 % Double Excitation Contribution (+/-): 0.7583 % / 2.0151 % ||T1||/||T2|| : 5.9210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.502006 | | 2 1 | 2 4 | 47 | | 0.788296 | | 2 1 | 4 4 | 49 | | -0.256105 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.040417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197207 Printed all double excitations greater than 0.033307 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= 0.367706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292702 7.964834 2 0.367708 10.005855 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.393323337844677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2604 % Double Excitation Contribution (+/-): 0.7105 % / 2.0291 % ||T1||/||T2|| : 5.9583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.827168 | | 2 1 | 2 4 | 47 | | -0.490357 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.045736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197241 Printed all double excitations greater than 0.033104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5293 % Double Excitation Contribution (+/-): 0.6430 % / 1.8277 % ||T1||/||T2|| : 6.2829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.764888 | | 1 2 | 2 1 | 62 | | -0.331146 | | 1 2 | 3 1 | 63 | | 0.390422 | | 1 2 | 4 1 | 64 | | -0.261730 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 4 4 | 56 92 | (-) 8610 | 0.032872 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.032549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.197514 Printed all double excitations greater than 0.031437 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292687 7.964420 Converged root to diff. 0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.468344703242963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3275 % Double Excitation Contribution (+/-): 0.6936 % / 1.9788 % ||T1||/||T2|| : 6.0348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.827545 | | 2 1 | 2 4 | 47 | | -0.490404 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.044976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.197309 Printed all double excitations greater than 0.032695 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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= 0.378925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2944802043 8.0132139805 2 0.3718462782 10.1184519438 3 0.3784258556 10.2974913506 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.466551559636812 @@ 3 2 -106.389185485679022 @@ 3 3 -106.382605908343379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0195 % Double Excitation Contribution : 7.9805 % ||T1||/||T2|| : 3.3957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.816305 | | 3 1 | 2 4 | 47 | | -0.464083 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.059925 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.056889 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.060965 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.060187 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.090592 | | 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | 0.060632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.191854 Printed all double excitations greater than 0.056500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4379 % Double Excitation Contribution : 7.5621 % ||T1||/||T2|| : 3.4963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.743238 | | 1 3 | 2 1 | 68 | | -0.300609 | | 1 3 | 3 1 | 69 | | 0.373154 | | 1 3 | 4 1 | 70 | | -0.224693 | | 3 1 | 2 4 | 47 | | -0.207981 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.057515 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.067494 | | 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.065329 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.055728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.192289 Printed all double excitations greater than 0.054998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0533 % Double Excitation Contribution : 7.9467 % ||T1||/||T2|| : 3.4035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.222373 | | 3 1 | 1 4 | 46 | | 0.454998 | | 3 1 | 2 4 | 47 | | 0.763123 | | 3 1 | 4 4 | 49 | | -0.231637 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.078356 | | 1 1 3 1 | 17 15 1 3 | 83 71 | 6663 | -0.058458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.191889 Printed all double excitations greater than 0.056380 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= 0.378426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294480 8.013205 2 0.371846 10.118438 3 0.378425 10.297480 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 -106.382606333675497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0195 % Double Excitation Contribution : 7.9805 % ||T1||/||T2|| : 3.3957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.816305 | | 3 1 | 2 4 | 47 | | -0.464083 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.059925 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.056889 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.060965 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.060187 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.090592 | | 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | 0.060632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.191854 Printed all double excitations greater than 0.056500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4379 % Double Excitation Contribution : 7.5621 % ||T1||/||T2|| : 3.4963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.743235 | | 1 3 | 2 1 | 68 | | -0.300607 | | 1 3 | 3 1 | 69 | | 0.373152 | | 1 3 | 4 1 | 70 | | -0.224692 | | 3 1 | 2 4 | 47 | | -0.207993 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.057514 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.067493 | | 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.065328 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.055728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.192289 Printed all double excitations greater than 0.054998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0533 % Double Excitation Contribution : 7.9467 % ||T1||/||T2|| : 3.4035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.222384 | | 3 1 | 1 4 | 46 | | 0.454995 | | 3 1 | 2 4 | 47 | | 0.763120 | | 3 1 | 4 4 | 49 | | -0.231637 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.078356 | | 1 1 3 1 | 17 15 1 3 | 83 71 | 6663 | -0.058458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.191889 Printed all double excitations greater than 0.056380 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= 0.371846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294482 8.013256 2 0.371846 10.118439 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 -106.389185973722221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0379 % Double Excitation Contribution : 7.9621 % ||T1||/||T2|| : 3.3999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.816400 | | 3 1 | 2 4 | 47 | | -0.464114 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.059850 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.056781 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.060890 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.060016 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.090449 | | 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | 0.060602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.191873 Printed all double excitations greater than 0.056434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4530 % Double Excitation Contribution : 7.5470 % ||T1||/||T2|| : 3.5001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.743294 | | 1 3 | 2 1 | 68 | | -0.300625 | | 1 3 | 3 1 | 69 | | 0.373188 | | 1 3 | 4 1 | 70 | | -0.224716 | | 3 1 | 2 4 | 47 | | -0.208007 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.057437 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.067439 | | 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.065212 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.055669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.192305 Printed all double excitations greater than 0.054943 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294497 8.013666 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.466534936643384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2293 % Double Excitation Contribution : 7.7707 % ||T1||/||T2|| : 3.4451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.817353 | | 3 1 | 2 4 | 47 | | -0.464432 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.059079 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.060129 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.058230 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.088948 | | 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | 0.060243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.192072 Printed all double excitations greater than 0.055752 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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= 0.376343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2927006175 7.9647889626 2 0.3677058599 10.0057854307 3 0.3763816258 10.2418650293 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.468331146354771 @@ 3 2 -106.393325903976034 @@ 3 3 -106.384650138099460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2521 % Double Excitation Contribution (+/-): 0.7127 % / 2.0352 % ||T1||/||T2|| : 5.9491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.827114 | | 3 1 | 2 4 | 47 | | -0.490363 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.045825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.197233 Printed all double excitations greater than 0.033153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5229 % Double Excitation Contribution (+/-): 0.6449 % / 1.8322 % ||T1||/||T2|| : 6.2745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.764847 | | 1 3 | 2 1 | 68 | | -0.331156 | | 1 3 | 3 1 | 69 | | 0.390410 | | 1 3 | 4 1 | 70 | | -0.261722 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.032585 | | 4 1 2 1 | 2 17 1 4 | 62 101 | (-) 9462 | 0.032936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.197507 Printed all double excitations greater than 0.031478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2267 % Double Excitation Contribution (+/-): 0.7583 % / 2.0151 % ||T1||/||T2|| : 5.9210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.502005 | | 3 1 | 2 4 | 47 | | 0.788296 | | 3 1 | 4 4 | 49 | | -0.256105 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.040417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197207 Printed all double excitations greater than 0.033307 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= 0.376382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292701 7.964799 2 0.367706 10.005794 3 0.376382 10.241875 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 -106.384649784638810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2521 % Double Excitation Contribution (+/-): 0.7127 % / 2.0352 % ||T1||/||T2|| : 5.9491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.827113 | | 3 1 | 2 4 | 47 | | -0.490364 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.045825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.197233 Printed all double excitations greater than 0.033153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5229 % Double Excitation Contribution (+/-): 0.6449 % / 1.8322 % ||T1||/||T2|| : 6.2745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.764847 | | 1 3 | 2 1 | 68 | | -0.331156 | | 1 3 | 3 1 | 69 | | 0.390410 | | 1 3 | 4 1 | 70 | | -0.261722 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.032585 | | 4 1 2 1 | 2 17 1 4 | 62 101 | (-) 9462 | 0.032936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.197507 Printed all double excitations greater than 0.031478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2267 % Double Excitation Contribution (+/-): 0.7583 % / 2.0151 % ||T1||/||T2|| : 5.9210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.502006 | | 3 1 | 2 4 | 47 | | 0.788296 | | 3 1 | 4 4 | 49 | | -0.256105 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.040417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197207 Printed all double excitations greater than 0.033307 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= 0.367706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292702 7.964834 2 0.367708 10.005855 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.393323337844677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2604 % Double Excitation Contribution (+/-): 0.7105 % / 2.0291 % ||T1||/||T2|| : 5.9583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.827168 | | 3 1 | 2 4 | 47 | | -0.490357 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.045736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197241 Printed all double excitations greater than 0.033104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5293 % Double Excitation Contribution (+/-): 0.6430 % / 1.8277 % ||T1||/||T2|| : 6.2829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.764888 | | 1 3 | 2 1 | 68 | | -0.331146 | | 1 3 | 3 1 | 69 | | 0.390422 | | 1 3 | 4 1 | 70 | | -0.261730 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.032549 | | 4 1 2 1 | 2 17 1 4 | 62 101 | (-) 9462 | 0.032872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.197514 Printed all double excitations greater than 0.031437 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292687 7.964420 Converged root to diff. 0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.468344703242963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3275 % Double Excitation Contribution (+/-): 0.6936 % / 1.9788 % ||T1||/||T2|| : 6.0348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.827545 | | 3 1 | 2 4 | 47 | | -0.490404 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.044976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.197309 Printed all double excitations greater than 0.032695 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 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= 0.447845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4330318254 11.7833953752 2 0.4464343468 12.1480965353 3 0.4480724721 12.1926721919 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.327999938533097 @@ 4 2 -106.314597417101893 @@ 4 3 -106.312959291812319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0534 % Double Excitation Contribution : 7.9466 % ||T1||/||T2|| : 3.4035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.952073 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | 0.069889 | | 4 1 1 1 | 6 22 4 2 | 24 50 | 11506 | 0.062783 | | 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | -0.070170 | | 3 1 2 1 | 15 22 1 2 | 39 50 | 11521 | 0.062783 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.066953 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | -0.056550 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.101406 | | 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | -0.070170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.191889 Printed all double excitations greater than 0.056379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5520 % Double Excitation Contribution : 7.4480 % ||T1||/||T2|| : 3.5251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.580176 | | 2 3 | 2 1 | 41 | | -0.325277 | | 3 2 | 1 1 | 25 | | 0.580176 | | 3 2 | 2 1 | 26 | | -0.325277 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.055196 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.055196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.192408 Printed all double excitations greater than 0.054582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7006 % Double Excitation Contribution : 7.2994 % ||T1||/||T2|| : 3.5637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.583596 | | 2 3 | 2 1 | 41 | | -0.322010 | | 3 2 | 1 1 | 25 | | -0.583596 | | 3 2 | 2 1 | 26 | | 0.322010 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.055537 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.055537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.192562 Printed all double excitations greater than 0.054035 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= 0.448072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433032 11.783404 2 0.446435 12.148105 3 0.448073 12.192681 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 -106.312958950360027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0534 % Double Excitation Contribution : 7.9466 % ||T1||/||T2|| : 3.4035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.952073 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | 0.069889 | | 4 1 1 1 | 6 22 4 2 | 24 50 | 11506 | 0.062783 | | 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | -0.070170 | | 3 1 2 1 | 15 22 1 2 | 39 50 | 11521 | 0.062783 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.066953 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | -0.056550 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.101406 | | 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | -0.070170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.191889 Printed all double excitations greater than 0.056379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5520 % Double Excitation Contribution : 7.4480 % ||T1||/||T2|| : 3.5251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.580176 | | 2 3 | 2 1 | 41 | | -0.325277 | | 3 2 | 1 1 | 25 | | 0.580176 | | 3 2 | 2 1 | 26 | | -0.325277 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.055196 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.055196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.192408 Printed all double excitations greater than 0.054582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7006 % Double Excitation Contribution : 7.2994 % ||T1||/||T2|| : 3.5637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.583596 | | 2 3 | 2 1 | 41 | | -0.322010 | | 3 2 | 1 1 | 25 | | -0.583596 | | 3 2 | 2 1 | 26 | | 0.322010 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.055537 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.055537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.192562 Printed all double excitations greater than 0.054035 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= 0.446435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433030 11.783344 2 0.446436 12.148135 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.314596020337632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0534 % Double Excitation Contribution : 7.9466 % ||T1||/||T2|| : 3.4035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.952072 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | 0.069889 | | 4 1 1 1 | 6 22 4 2 | 24 50 | 11506 | 0.062783 | | 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | -0.070170 | | 3 1 2 1 | 15 22 1 2 | 39 50 | 11521 | 0.062783 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.066953 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | -0.056550 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.101405 | | 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | -0.070170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.191889 Printed all double excitations greater than 0.056379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5554 % Double Excitation Contribution : 7.4446 % ||T1||/||T2|| : 3.5260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.580198 | | 2 3 | 2 1 | 41 | | -0.325265 | | 3 2 | 1 1 | 25 | | 0.580198 | | 3 2 | 2 1 | 26 | | -0.325265 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.055178 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.055178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.192411 Printed all double excitations greater than 0.054570 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.433030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433033 11.783429 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.327998691039753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0895 % Double Excitation Contribution : 7.9105 % ||T1||/||T2|| : 3.4119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.952261 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | 0.069817 | | 4 1 1 1 | 6 22 4 2 | 24 50 | 11506 | 0.062553 | | 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | -0.070007 | | 3 1 2 1 | 15 22 1 2 | 39 50 | 11521 | 0.062553 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.066597 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | -0.056283 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.101093 | | 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | -0.070007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.191927 Printed all double excitations greater than 0.056251 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 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= 0.447384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4334182467 11.7939104335 2 0.4434128365 12.0658770572 3 0.4476910558 12.1822933276 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.327613517241048 @@ 4 2 -106.317618927416461 @@ 4 3 -106.313340708068750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1111 % Double Excitation Contribution (+/-): 0.7984 % / 2.0905 % ||T1||/||T2|| : 5.7979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.976994 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | -0.035724 | | 3 1 2 1 | 2 22 1 2 | 26 50 | (-) 11508 | 0.036136 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.034235 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.051864 | | 2 1 3 1 | 2 22 1 2 | 41 50 | (-) 11523 | 0.036136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197090 Printed all double excitations greater than 0.033994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3288 % Double Excitation Contribution (+/-): 0.8304 % / 1.8408 % ||T1||/||T2|| : 6.0363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.579790 | | 2 3 | 2 1 | 41 | | -0.348141 | | 3 2 | 1 1 | 25 | | 0.579790 | | 3 2 | 2 1 | 26 | | -0.348141 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007321 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007420 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007420 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007321 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006778 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007794 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007400 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010082 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.021041 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.017445 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024481 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011512 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.019301 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.011835 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.010226 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.011238 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | 0.007698 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.008447 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | -0.008301 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | 0.009140 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.012616 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.013963 | | 4 1 1 1 | 5 12 4 3 | 23 68 | (-) 12477 | -0.006615 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009804 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.007576 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008869 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012303 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.008106 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.009425 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.019089 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.019995 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.015307 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.016160 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.014167 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.015075 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.025359 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.027495 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | -0.009183 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | 0.010268 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.014520 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.016183 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008375 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010150 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.006983 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011512 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019301 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.011835 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012539 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009804 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.007576 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012303 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.009425 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.019089 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.019995 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.015307 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.016160 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.014167 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.015075 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008847 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012539 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.018532 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.012802 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.015289 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.017394 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020724 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008819 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009962 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012801 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.015276 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.008085 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.009500 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.008115 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.009068 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008847 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.018532 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.015289 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020724 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.011575 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.009159 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014413 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011715 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.025359 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.027495 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | -0.009183 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | 0.010268 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.014520 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.016183 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008375 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010150 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.006983 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.011575 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.009159 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014413 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.011715 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006778 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007794 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007400 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009962 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015276 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.009500 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010082 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.021041 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.017445 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024481 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.010226 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.011238 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | 0.007698 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | -0.008447 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | -0.008301 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | 0.009140 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.012616 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.013963 | | 2 1 3 1 | 8 23 1 4 | 47 107 | (-) 14607 | -0.006615 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.008115 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.009068 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.012802 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008819 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.012801 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008106 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017394 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008869 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.008085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197311 Printed all double excitations greater than 0.006537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2177 % Double Excitation Contribution (+/-): 0.8697 % / 1.9127 % ||T1||/||T2|| : 5.9111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.596048 | | 2 3 | 2 1 | 41 | | -0.331771 | | 3 2 | 1 1 | 25 | | -0.596048 | | 3 2 | 2 1 | 26 | | 0.331771 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007560 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007560 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007560 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007560 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006994 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.008033 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.007617 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.011064 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.022114 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.018154 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.025374 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011893 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.019903 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.012197 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | 0.009936 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.010782 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | -0.007455 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | 0.008091 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | 0.008100 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | -0.008781 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.012103 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.013339 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.009571 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.007287 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009015 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.011861 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.008212 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008902 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.019799 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.020640 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.015873 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.016687 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.014698 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.015546 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.026221 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.028367 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | -0.009511 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | 0.010574 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.014970 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.016658 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008609 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010446 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.007170 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011893 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019903 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.012197 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013362 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009571 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.007287 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.011861 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008902 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.019799 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.020640 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.015873 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.016687 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.014698 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.015546 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.009197 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013362 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.019195 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.013520 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.015822 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.018305 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021345 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.009327 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010268 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.013417 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.015653 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.008449 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.009739 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007759 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.008648 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009197 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019195 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.015822 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021345 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012115 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.009165 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014172 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011320 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.026221 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.028367 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | 0.009511 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.010574 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.014970 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.016658 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008609 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010446 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.007170 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.012115 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.009165 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.014172 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.011320 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006994 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.008033 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007617 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010268 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015653 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.009739 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011064 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022114 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.018154 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.025374 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.009936 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.010782 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | 0.007455 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | -0.008091 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | -0.008100 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | 0.008781 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.012103 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.013339 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.007759 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.008648 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.013520 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009327 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.013417 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008212 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.018305 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.009015 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.008449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197198 Printed all double excitations greater than 0.006672 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= 0.447691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433421 11.793990 2 0.443415 12.065946 3 0.447694 12.182364 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.313338127384341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1111 % Double Excitation Contribution (+/-): 0.7984 % / 2.0905 % ||T1||/||T2|| : 5.7979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.976994 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | -0.035724 | | 3 1 2 1 | 2 22 1 2 | 26 50 | (-) 11508 | 0.036136 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.034235 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.051864 | | 2 1 3 1 | 2 22 1 2 | 41 50 | (-) 11523 | 0.036136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197090 Printed all double excitations greater than 0.033994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3288 % Double Excitation Contribution (+/-): 0.8304 % / 1.8408 % ||T1||/||T2|| : 6.0363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.579790 | | 2 3 | 2 1 | 41 | | -0.348141 | | 3 2 | 1 1 | 25 | | 0.579790 | | 3 2 | 2 1 | 26 | | -0.348141 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007321 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007420 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007420 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007321 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006778 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007794 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007400 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010082 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.021041 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.017445 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024481 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011512 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.019301 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.011835 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.010226 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.011238 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | 0.007698 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.008447 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | -0.008301 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | 0.009140 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.012616 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.013963 | | 4 1 1 1 | 5 12 4 3 | 23 68 | (-) 12477 | -0.006615 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009804 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.007576 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008869 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012303 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.008106 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.009425 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.019089 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.019995 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.015307 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.016160 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.014167 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.015075 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.025359 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.027495 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | -0.009183 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | 0.010268 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.014520 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.016183 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008375 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010150 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.006983 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011512 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019301 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.011835 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012539 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009804 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.007576 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012303 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.009425 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.019089 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.019995 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.015307 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.016160 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.014167 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.015075 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008847 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012539 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.018532 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.012802 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.015289 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.017394 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020724 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008819 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009962 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012801 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.015276 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.008085 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.009500 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.008115 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.009068 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008847 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.018532 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.015289 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020724 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.011575 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.009159 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014413 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011715 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.025359 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.027495 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | -0.009183 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | 0.010268 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.014520 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.016183 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008375 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010150 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.006983 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.011575 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.009159 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014413 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.011715 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006778 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007794 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007400 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009962 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015276 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.009500 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010082 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.021041 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.017445 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024481 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.010226 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.011238 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | 0.007698 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | -0.008447 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | -0.008301 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | 0.009140 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.012616 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.013963 | | 2 1 3 1 | 8 23 1 4 | 47 107 | (-) 14607 | -0.006615 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.008115 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.009068 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.012802 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008819 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.012801 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008106 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017394 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008869 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.008085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197311 Printed all double excitations greater than 0.006537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2177 % Double Excitation Contribution (+/-): 0.8697 % / 1.9127 % ||T1||/||T2|| : 5.9111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.596048 | | 2 3 | 2 1 | 41 | | -0.331771 | | 3 2 | 1 1 | 25 | | -0.596048 | | 3 2 | 2 1 | 26 | | 0.331771 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007560 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007560 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007560 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007560 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006994 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.008033 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.007617 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.011064 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.022114 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.018154 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.025374 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011893 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.019903 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.012197 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | 0.009936 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.010782 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | -0.007455 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | 0.008091 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | 0.008100 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | -0.008781 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.012103 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.013339 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.009571 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.007287 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009015 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.011861 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.008212 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008902 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.019799 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.020640 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.015873 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.016687 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.014698 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.015546 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.026221 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.028367 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | -0.009511 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | 0.010574 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.014970 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.016658 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008609 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010446 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.007170 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011893 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019903 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.012197 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013362 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009571 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.007287 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.011861 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008902 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.019799 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.020640 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.015873 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.016687 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.014698 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.015546 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.009197 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013362 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.019195 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.013520 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.015822 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.018305 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021345 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.009327 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010268 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.013417 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.015653 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.008449 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.009739 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007759 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.008648 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009197 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019195 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.015822 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021345 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012115 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.009165 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014172 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011320 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.026221 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.028367 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | 0.009511 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.010574 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.014970 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.016658 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008609 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010446 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.007170 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.012115 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.009165 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.014172 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.011320 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006994 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.008033 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007617 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010268 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015653 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.009739 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011064 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022114 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.018154 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.025374 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.009936 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.010782 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | 0.007455 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | -0.008091 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | -0.008100 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | 0.008781 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.012103 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.013339 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.007759 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.008648 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.013520 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009327 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.013417 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008212 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.018305 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.009015 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.008449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197198 Printed all double excitations greater than 0.006672 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= 0.443415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433422 11.794002 2 0.443419 12.066032 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.317613234528849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1148 % Double Excitation Contribution (+/-): 0.7974 % / 2.0879 % ||T1||/||T2|| : 5.8017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.977017 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | -0.035711 | | 3 1 2 1 | 2 22 1 2 | 26 50 | (-) 11508 | 0.036114 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.034187 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.051820 | | 2 1 3 1 | 2 22 1 2 | 41 50 | (-) 11523 | 0.036114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197094 Printed all double excitations greater than 0.033972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3328 % Double Excitation Contribution (+/-): 0.8289 % / 1.8383 % ||T1||/||T2|| : 6.0409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.579817 | | 2 3 | 2 1 | 41 | | -0.348141 | | 3 2 | 1 1 | 25 | | 0.579817 | | 3 2 | 2 1 | 26 | | -0.348141 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007321 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007419 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007419 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007321 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006776 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007792 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007399 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010069 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.021020 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.017432 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024468 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011509 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.019298 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.011833 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.010215 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.011224 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | 0.007691 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.008438 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | -0.008293 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | 0.009130 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.012607 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.013952 | | 4 1 1 1 | 5 12 4 3 | 23 68 | (-) 12477 | -0.006609 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009797 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.007571 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008863 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012297 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.008103 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.009424 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.019055 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.019961 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.015283 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.016136 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.014144 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.015052 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.025330 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.027465 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | -0.009172 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | 0.010257 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.014515 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.016177 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008373 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010148 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.006982 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011509 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019298 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.011833 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012523 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009797 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.007571 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012297 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.009424 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.019055 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.019961 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.015283 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.016136 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.014144 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.015052 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008834 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012523 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.018512 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.012787 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.015275 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.017381 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020710 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008816 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009959 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012798 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.015272 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.008084 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.009499 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.008114 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.009065 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008834 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.018512 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.015275 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020710 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.011568 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.009154 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014408 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011714 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.025330 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.027465 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | -0.009172 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | 0.010257 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.014515 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.016177 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008373 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010148 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.006982 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.011568 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.009154 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014408 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.011714 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006776 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007792 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007399 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009959 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015272 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.009499 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010069 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.021020 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.017432 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024468 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.010215 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.011224 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | 0.007691 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | -0.008438 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | -0.008293 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | 0.009130 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.012607 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.013952 | | 2 1 3 1 | 8 23 1 4 | 47 107 | (-) 14607 | -0.006609 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.008114 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.009065 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.012787 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008816 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.012798 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008103 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017381 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008863 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.008084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197315 Printed all double excitations greater than 0.006533 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.433422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433417 11.793874 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.327614854190770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1245 % Double Excitation Contribution (+/-): 0.7946 % / 2.0809 % ||T1||/||T2|| : 5.8118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.977066 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | -0.035683 | | 3 1 2 1 | 2 22 1 2 | 26 50 | (-) 11508 | 0.036055 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.034048 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.051705 | | 2 1 3 1 | 2 22 1 2 | 41 50 | (-) 11523 | 0.036055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197104 Printed all double excitations greater than 0.033915 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.4386894844 Total MP2 energy: -106.7509784671 Total CC2 energy: -106.7551813162 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1887449 | 5.13601 | 41424.718 | 92.50 | | ^1A1 | 2 | 0.2672433 | 7.27206 | 58653.128 | 92.66 | | ^1A1 | 3 | 0.3148343 | 8.56708 | 69098.136 | 92.39 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1853771 | 5.04437 | 40685.561 | 97.72 | | ^3A1 | 2 | 0.2645666 | 7.19922 | 58065.660 | 97.33 | | ^3A1 | 3 | 0.3133901 | 8.52778 | 68781.169 | 97.08 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2605911 | 7.09105 | 57193.145 | 92.52 | | ^1B1 | 2 | 0.3422126 | 9.31208 | 75106.992 | 92.67 | | ^1B1 | 3 | 0.3472204 | 9.44835 | 76206.058 | 92.95 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2596118 | 7.06440 | 56978.200 | 97.30 | | ^3B1 | 2 | 0.3407528 | 9.27235 | 74786.590 | 97.31 | | ^3B1 | 3 | 0.3446207 | 9.37761 | 75635.503 | 97.67 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2605911 | 7.09105 | 57193.145 | 92.52 | | ^1B2 | 2 | 0.3422126 | 9.31208 | 75106.992 | 92.67 | | ^1B2 | 3 | 0.3472204 | 9.44835 | 76206.058 | 92.95 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2596118 | 7.06440 | 56978.200 | 97.30 | | ^3B2 | 2 | 0.3407528 | 9.27235 | 74786.590 | 97.31 | | ^3B2 | 3 | 0.3446207 | 9.37761 | 75635.503 | 97.67 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4003097 | 10.89298 | 87857.822 | 92.79 | | ^1A2 | 2 | 0.4161113 | 11.32296 | 91325.869 | 92.99 | | ^1A2 | 3 | 0.4174510 | 11.35942 | 91619.900 | 93.12 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4008588 | 10.90792 | 87978.338 | 97.31 | | ^3A2 | 2 | 0.4142158 | 11.27139 | 90909.862 | 97.39 | | ^3A2 | 3 | 0.4172264 | 11.35331 | 91570.610 | 97.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.5664364094 2 ^1A1 -106.4879380000 3 ^1A1 -106.4403470416 1 ^3A1 -106.5698042581 2 ^3A1 -106.4906147003 3 ^3A1 -106.4417912481 1 ^1B1 -106.4945901726 2 ^1B1 -106.4129686795 3 ^1B1 -106.4079609647 1 ^3B1 -106.4955695331 2 ^3B1 -106.4144285386 3 ^3B1 -106.4105606065 1 ^1B2 -106.4945901726 2 ^1B2 -106.4129686795 3 ^1B2 -106.4079609647 1 ^3B2 -106.4955695331 2 ^3B2 -106.4144285386 3 ^3B2 -106.4105606065 1 ^1A2 -106.3548716218 2 ^1A2 -106.3390700360 3 ^1A2 -106.3377303302 1 ^3A2 -106.3543225106 2 ^3A2 -106.3409655053 3 ^3A2 -106.3379549144 Total SCF energy: -106.4386894844 Total RSTAR energy: -106.7551813162 Total CCSD energy: -106.7526179619 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2211641 | 6.01818 | 48539.904 | 95.37 | | ^1A1 | 2 | 0.3032017 | 8.25054 | 66545.090 | 95.55 | | ^1A1 | 3 | 0.3549124 | 9.65766 | 77894.275 | 95.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2106985 | 5.73340 | 46242.972 | 98.58 | | ^3A1 | 2 | 0.2974803 | 8.09485 | 65289.383 | 98.52 | | ^3A1 | 3 | 0.3523353 | 9.58753 | 77328.654 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2945691 | 8.01563 | 64650.454 | 95.57 | | ^1B1 | 2 | 0.3717840 | 10.11676 | 81597.148 | 95.54 | | ^1B1 | 3 | 0.3789253 | 10.31108 | 83164.487 | 95.52 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2923417 | 7.95502 | 64161.583 | 98.52 | | ^3B1 | 2 | 0.3664617 | 9.97193 | 80429.045 | 98.61 | | ^3B1 | 3 | 0.3763432 | 10.24082 | 82597.788 | 98.50 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2945691 | 8.01563 | 64650.454 | 95.57 | | ^1B2 | 2 | 0.3717840 | 10.11676 | 81597.148 | 95.54 | | ^1B2 | 3 | 0.3789253 | 10.31108 | 83164.487 | 95.52 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2923417 | 7.95502 | 64161.583 | 98.52 | | ^3B2 | 2 | 0.3664617 | 9.97193 | 80429.045 | 98.61 | | ^3B2 | 3 | 0.3763432 | 10.24082 | 82597.788 | 98.50 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4334208 | 11.79398 | 95124.875 | 95.54 | | ^1A2 | 2 | 0.4462624 | 12.14342 | 97943.265 | 95.68 | | ^1A2 | 3 | 0.4478453 | 12.18649 | 98290.682 | 95.85 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4336772 | 11.80096 | 95181.133 | 98.45 | | ^3A2 | 2 | 0.4426278 | 12.04452 | 97145.572 | 98.60 | | ^3A2 | 3 | 0.4473843 | 12.17395 | 98189.513 | 98.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.5314538861 2 ^1A1 -106.4494162214 3 ^1A1 -106.3977055271 1 ^3A1 -106.5419194752 2 ^3A1 -106.4551376407 3 ^3A1 -106.4002826873 1 ^1B1 -106.4580488174 2 ^1B1 -106.3808339949 3 ^1B1 -106.3736926763 1 ^3B1 -106.4602762779 2 ^3B1 -106.3861562641 3 ^3B1 -106.3762747466 1 ^1B2 -106.4580488174 2 ^1B2 -106.3808339949 3 ^1B2 -106.3736926763 1 ^3B2 -106.4602762779 2 ^3B2 -106.3861562641 3 ^3B2 -106.3762747466 1 ^1A2 -106.3191971357 2 ^1A2 -106.3063556054 3 ^1A2 -106.3047726585 1 ^3A2 -106.3189408085 2 ^3A2 -106.3099901618 3 ^3A2 -106.3052336197 Total SCF energy: -106.4386894844 Total RSTAR energy: -106.7526179619 Total CC3 energy: -106.7610317639 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2196046 | 5.97575 | 48197.649 | 91.72 | | ^1A1 | 2 | 0.3025138 | 8.23182 | 66394.109 | 92.22 | | ^1A1 | 3 | 0.3541598 | 9.63718 | 77729.086 | 92.10 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2121364 | 5.77252 | 46558.551 | 97.61 | | ^3A1 | 2 | 0.2981313 | 8.11257 | 65432.259 | 97.30 | | ^3A1 | 3 | 0.3521169 | 9.58159 | 77280.737 | 97.06 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2944968 | 8.01367 | 64634.582 | 92.23 | | ^1B1 | 2 | 0.3718458 | 10.11844 | 81610.717 | 92.45 | | ^1B1 | 3 | 0.3784254 | 10.29748 | 83054.781 | 92.05 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2926871 | 7.96442 | 64237.384 | 97.33 | | ^3B1 | 2 | 0.3677084 | 10.00586 | 80702.671 | 97.53 | | ^3B1 | 3 | 0.3763820 | 10.24187 | 82606.295 | 97.23 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2944968 | 8.01367 | 64634.582 | 92.23 | | ^1B2 | 2 | 0.3718458 | 10.11844 | 81610.717 | 92.45 | | ^1B2 | 3 | 0.3784254 | 10.29748 | 83054.781 | 92.05 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2926871 | 7.96442 | 64237.384 | 97.33 | | ^3B2 | 2 | 0.3677084 | 10.00586 | 80702.671 | 97.53 | | ^3B2 | 3 | 0.3763820 | 10.24187 | 82606.295 | 97.23 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4330331 | 11.78343 | 95039.773 | 92.09 | | ^1A2 | 2 | 0.4464357 | 12.14813 | 97981.319 | 92.56 | | ^1A2 | 3 | 0.4480728 | 12.19268 | 98340.615 | 92.70 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4334169 | 11.79387 | 95124.016 | 97.12 | | ^3A2 | 2 | 0.4434185 | 12.06603 | 97319.117 | 97.33 | | ^3A2 | 3 | 0.4476936 | 12.18236 | 98257.395 | 97.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.5414271164 2 ^1A1 -106.4585179437 3 ^1A1 -106.4068719863 1 ^3A1 -106.5488953934 2 ^3A1 -106.4629004529 3 ^3A1 -106.4089148139 1 ^1B1 -106.4665349366 2 ^1B1 -106.3891859737 3 ^1B1 -106.3826063337 1 ^3B1 -106.4683447032 2 ^3B1 -106.3933233378 3 ^3B1 -106.3846497846 1 ^1B2 -106.4665349366 2 ^1B2 -106.3891859737 3 ^1B2 -106.3826063337 1 ^3B2 -106.4683447032 2 ^3B2 -106.3933233378 3 ^3B2 -106.3846497846 1 ^1A2 -106.3279986910 2 ^1A2 -106.3145960203 3 ^1A2 -106.3129589504 1 ^3A2 -106.3276148542 2 ^3A2 -106.3176132345 3 ^3A2 -106.3133381274 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 14000.788 1409.180 Date and time (Linux) : Wed Oct 9 17:11:03 2019 Host name : nazare062.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 53 minutes 23 seconds Total wall time used in DALTON: 23 minutes 29 seconds Date and time (Linux) : Wed Oct 9 17:11:03 2019 Host name : nazare062.cluster