************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:08:25 2019 Host name : nazare066.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.600 ******************************************************************* *********** 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 0.43151503 Isotope 1 3 : 0.00000000 0.00000000 -1.16848497 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 -1.1684849719 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4315150281 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 : 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 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 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.673121 0.000000 1.000000 0.000000 IC 3.673121 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 137588.43 MHz ( 4.589456 cm-1) @ Nuclear repulsion energy : 16.875000000000 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 0.37818034 0.96123848 3.20634643 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 1.03 seconds Total CPU time used in HERMIT: 1.06 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 -26.384945 -2.863850 -1.394912 -0.560677 -0.179567 -0.105248 Huckel EWMO eigenvalues for symmetry : 2 -0.744626 -0.115374 Huckel EWMO eigenvalues for symmetry : 3 -0.744626 -0.115374 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:08:25 2019 Host name : nazare066.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 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 -Implicit frozen core calculation -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 0.35 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -105.893559361 2.79D+00 -1.06D+02 4 1 1 0 Virial theorem: -V/T = 1.942028 @ MULPOP Li 0.74; F -0.74; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.203153969 7.19D-01 -3.10D-01 4 1 1 0 Virial theorem: -V/T = 1.973782 @ MULPOP Li 0.24; F -0.24; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.242335916 3.19D-01 -3.92D-02 4 1 1 0 Virial theorem: -V/T = 1.965548 @ MULPOP Li 0.21; F -0.21; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.252807896 1.17D-01 -1.05D-02 4 1 1 0 Virial theorem: -V/T = 1.970989 @ MULPOP Li 0.14; F -0.14; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.255767657 4.14D-02 -2.96D-03 4 1 1 0 Virial theorem: -V/T = 1.970575 @ MULPOP Li 0.14; F -0.14; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -106.256348361 9.85D-03 -5.81D-04 4 1 1 0 Virial theorem: -V/T = 1.970775 @ MULPOP Li 0.14; F -0.14; ----------------------------------------------------------------------------- @ 7 -106.256375197 1.98D-03 -2.68D-05 4 1 1 0 Virial theorem: -V/T = 1.970768 @ MULPOP Li 0.14; F -0.14; ----------------------------------------------------------------------------- @ 8 -106.256376006 5.42D-04 -8.09D-07 4 1 1 0 Virial theorem: -V/T = 1.970780 @ MULPOP Li 0.14; F -0.14; ----------------------------------------------------------------------------- @ 9 -106.256376050 7.96D-05 -4.35D-08 4 1 1 0 Virial theorem: -V/T = 1.970776 @ MULPOP Li 0.14; F -0.14; ----------------------------------------------------------------------------- @ 10 -106.256376051 1.18D-05 -1.07D-09 4 1 1 0 Virial theorem: -V/T = 1.970776 @ MULPOP Li 0.14; F -0.14; ----------------------------------------------------------------------------- @ 11 -106.256376051 2.34D-06 -2.00D-11 4 1 1 0 Virial theorem: -V/T = 1.970776 @ MULPOP Li 0.14; F -0.14; ----------------------------------------------------------------------------- @ 12 -106.256376051 4.93D-07 -6.54D-13 4 1 1 0 @ *** DIIS converged in 12 iterations ! @ Converged SCF energy, gradient: -106.256376050976 4.93D-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 -26.16068896 -2.61482190 -1.35270086 -0.43765764 0.02121637 0.05653185 0.12802367 0.19764562 0.24256567 0.28708893 0.40402987 0.58438378 0.75108086 0.75884018 0.77357350 0.97355376 1.08680452 1.44817243 1.63116701 2.44406291 2.57842119 3.13580882 3.95775499 5.51879536 2 B1 -0.63697945 0.04339004 0.16504077 0.26207019 0.46957702 0.75844277 0.78549509 0.84978297 1.16222031 1.66056016 2.97583479 4.56199712 7.37318651 7.42992849 9.23747854 9.60798903 3 B2 -0.63697945 0.04339004 0.16504077 0.26207019 0.46957702 0.75844277 0.78549509 0.84978297 1.16222031 1.66056016 2.97583479 4.56199712 7.37318651 7.42992849 9.23747854 9.60798903 4 A2 0.24256567 0.75884018 0.77357350 2.57842119 7.36097208 9.10932911 E(LUMO) : 0.02121637 au (symmetry 1) - E(HOMO) : -0.43765764 au (symmetry 1) ------------------------------------------ gap : 0.45887401 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.583 0.084 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.256376050976 @ Nuclear repulsion: 16.875000000000 @ Electronic energy: -123.131376050976 @ Final gradient norm: 0.000000492823 Date and time (Linux) : Wed Oct 9 17:08:25 2019 Host name : nazare066.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0009 -1.0045 0.1749 0.0446 0.0509 -0.0460 -0.1066 2 Li :s -0.0046 -0.6397 -1.2489 2.1761 -0.1661 -0.0652 -1.3610 3 Li :s -0.0031 0.2481 0.4653 -0.9534 0.2988 -0.0341 0.4060 4 Li :s 0.0019 0.3260 0.6402 -1.1131 -1.4447 1.2015 2.9562 5 Li :pz -0.0043 -0.1974 -0.6216 2.2791 -0.3397 0.8079 1.2600 6 Li :pz 0.0026 0.1101 0.3206 -1.2561 0.1405 -1.0964 0.3927 7 Li :pz 0.0016 0.0738 0.2393 -0.8669 0.6974 0.8912 -1.0949 8 Li :dxx 0.0005 0.0175 0.0318 -0.0585 0.0083 -0.0281 -0.0716 9 Li :dyy 0.0005 0.0175 0.0318 -0.0585 0.0083 -0.0281 -0.0716 10 Li :dzz 0.0003 -0.0086 -0.0047 0.0729 0.0017 0.0224 -0.0587 11 Li :dxx 0.0007 0.0135 0.0264 -0.0356 0.1305 -0.1051 -0.4441 12 Li :dyy 0.0007 0.0135 0.0264 -0.0356 0.1305 -0.1051 -0.4441 13 Li :dzz 0.0006 0.0167 0.0300 -0.0943 0.1437 -0.1964 -0.5354 14 Li :fxxz -0.0001 0.0027 0.0100 -0.0321 0.0094 0.0198 -0.0422 15 Li :fyyz -0.0001 0.0027 0.0100 -0.0321 0.0094 0.0198 -0.0422 16 Li :fzzz -0.0001 -0.0029 0.0028 -0.0118 0.0177 0.0204 -0.0726 17 F :s -0.9940 0.0031 -0.0059 0.0259 -0.0020 0.0025 0.0056 18 F :s 0.0186 -0.3116 -0.9633 0.2201 0.0108 -0.0340 0.0195 19 F :s -0.0081 0.0064 -0.0054 0.0247 -0.0103 0.0167 0.0184 20 F :s 0.0032 0.1459 0.1355 -0.6006 0.1979 -0.3223 -0.5322 21 F :pz 0.0009 0.2086 -0.1025 -0.9954 0.0819 -0.0782 0.0552 22 F :pz -0.0001 -0.0489 0.0349 0.0136 -0.0079 0.0031 0.0384 23 F :pz -0.0010 -0.0398 0.0267 -0.0443 -0.0727 0.0641 0.3589 27 F :dxx -0.0031 0.0048 -0.0108 0.0226 -0.0116 0.0163 0.0186 28 F :dyy -0.0031 0.0048 -0.0108 0.0226 -0.0116 0.0163 0.0186 29 F :dzz -0.0030 -0.0123 -0.0185 0.0371 0.0005 0.0037 -0.0014 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0956 0.0000 -0.1586 -0.2545 -0.2465 0.0493 -0.0000 2 Li :s 0.7571 0.0000 -1.1538 -0.1449 -1.1985 0.5794 -0.0000 3 Li :s 0.4076 -0.0000 2.0553 2.6473 0.7977 -3.6754 -0.0000 4 Li :s -1.5049 -0.0000 1.5553 2.0415 1.3646 -0.5795 0.0000 5 Li :pz -0.8095 0.0000 2.6484 1.0863 1.4105 -0.7024 -0.0000 6 Li :pz 2.0420 -0.0000 -2.6194 0.5253 -2.3583 0.4996 0.0000 7 Li :pz -0.4519 -0.0000 -0.5299 -0.7784 -0.0574 0.2169 0.0000 8 Li :dxx -0.1023 0.1350 -0.2697 -0.0718 0.4121 0.4561 -0.6840 9 Li :dyy -0.1023 -0.1350 -0.2697 -0.0718 0.4121 0.4561 0.6840 10 Li :dzz -0.0293 -0.0000 0.0975 -0.0739 -0.0226 0.6205 0.0000 11 Li :dxx 0.4163 -0.5900 -0.1229 -0.9397 -0.4705 0.2784 0.4164 12 Li :dyy 0.4163 0.5900 -0.1229 -0.9397 -0.4705 0.2784 -0.4164 13 Li :dzz -0.1641 -0.0000 -1.0967 -0.9559 0.0067 0.6116 0.0000 14 Li :fxxz -0.0950 0.0145 0.0081 -0.1259 0.3287 -0.4320 -0.1648 15 Li :fyyz -0.0950 -0.0145 0.0081 -0.1259 0.3287 -0.4320 0.1648 16 Li :fzzz -0.1040 -0.0000 0.0359 -0.2314 0.3200 0.4410 -0.0000 17 F :s -0.0084 0.0000 0.0137 0.0164 -0.0092 -0.0169 0.0000 18 F :s -0.1366 0.0000 0.1423 0.0667 -0.2993 -0.0092 0.0000 19 F :s -0.0830 -0.0000 -0.0390 0.0523 0.2233 -0.0888 -0.0000 20 F :s 0.4539 -0.0000 -0.5659 -1.1742 -1.4988 0.5097 -0.0000 21 F :pz -0.0530 -0.0000 0.2283 -0.0785 0.0832 -0.0695 0.0000 22 F :pz 0.0374 0.0000 0.0182 0.0394 -0.0821 0.0499 -0.0000 23 F :pz 0.0156 0.0000 0.4669 0.7580 -0.2256 -1.5920 0.0000 24 F :dxx -0.0064 0.0005 -0.0051 0.0034 0.0222 -0.0061 -0.0085 25 F :dyy -0.0064 -0.0005 -0.0051 0.0034 0.0222 -0.0061 0.0085 26 F :dzz -0.0090 -0.0000 -0.0004 0.0054 0.0178 -0.0075 -0.0000 27 F :dxx -0.0629 -0.0111 -0.0173 0.0589 0.1800 -0.0847 0.0001 28 F :dyy -0.0629 0.0111 -0.0173 0.0589 0.1800 -0.0847 -0.0001 29 F :dzz -0.0599 -0.0000 -0.0742 -0.0060 0.1453 -0.0381 -0.0000 32 F :fzzz -0.0038 -0.0000 0.0066 0.0013 0.0125 -0.0036 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.7945 -0.2271 -0.2885 -1.4259 -2.7014 1.4418 0.0000 2 Li :px 0.3787 0.6262 2.1185 1.6638 3.2265 -1.1236 -0.0000 3 Li :px 0.3116 -1.1953 -0.9271 0.1817 0.4438 -0.4504 -0.0000 4 Li :dxz -0.0685 -0.0267 0.0574 -0.4783 0.4503 0.0534 0.0000 5 Li :dxz 0.0027 0.0660 -0.3545 1.1772 -0.4040 0.2539 0.0000 6 Li :fxxx 0.0134 -0.0211 -0.0773 -0.0274 -0.2466 -0.0965 -0.2041 7 Li :fxyy 0.0134 -0.0211 -0.0773 -0.0274 -0.2466 -0.0965 0.6124 8 Li :fxzz -0.0040 -0.0262 -0.0765 -0.1286 -0.1389 0.8169 0.0000 9 F :px -0.8884 0.0564 -0.1332 -0.1598 0.3184 -0.0171 0.0000 10 F :px -0.0627 -0.0036 -0.0505 0.0726 -0.1046 -0.0354 -0.0000 11 F :px 0.0723 0.0334 -0.0266 0.2170 -0.0186 -0.7781 -0.0000 13 F :dxz 0.0344 -0.0021 0.0110 -0.0048 0.0252 0.0187 0.0000 16 F :fxzz -0.0025 0.0008 0.0029 -0.0062 0.0105 0.0013 0.0000 Orbital 8 9 10 11 1 Li :px 1.3203 9.4817 -14.0231 -13.6078 2 Li :px -1.9971 -4.3132 8.1439 7.1375 3 Li :px -0.1372 -3.8228 5.1763 5.2243 4 Li :dxz 1.9881 1.5738 -3.0733 -2.0784 5 Li :dxz -0.7081 -0.4878 0.1559 0.3141 6 Li :fxxx 0.2317 -0.3863 0.0512 0.2301 7 Li :fxyy 0.2317 -0.3863 0.0512 0.2301 8 Li :fxzz 0.6364 0.1353 -1.0402 -0.2850 9 F :px -0.2206 -0.3779 -0.0615 -0.4752 10 F :px 0.0027 -0.6262 -1.4508 0.2957 11 F :px -1.4034 -1.0404 5.9287 3.5651 12 F :dxz 0.0034 -0.0194 0.0229 0.0053 13 F :dxz 0.0621 0.0219 0.1394 -1.2661 14 F :fxxx 0.0031 0.0431 0.0856 -0.0335 15 F :fxyy 0.0031 0.0431 0.0856 -0.0335 16 F :fxzz -0.0037 0.0374 0.0898 -0.0201 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.7945 -0.2271 -0.2885 -1.4259 -2.7014 1.4418 0.0000 2 Li :py 0.3787 0.6262 2.1185 1.6638 3.2265 -1.1236 -0.0000 3 Li :py 0.3116 -1.1953 -0.9271 0.1817 0.4438 -0.4504 -0.0000 4 Li :dyz -0.0685 -0.0267 0.0574 -0.4783 0.4503 0.0534 0.0000 5 Li :dyz 0.0027 0.0660 -0.3545 1.1772 -0.4040 0.2539 0.0000 6 Li :fxxy 0.0134 -0.0211 -0.0773 -0.0274 -0.2466 -0.0965 0.6124 7 Li :fyyy 0.0134 -0.0211 -0.0773 -0.0274 -0.2466 -0.0965 -0.2041 8 Li :fyzz -0.0040 -0.0262 -0.0765 -0.1286 -0.1389 0.8169 0.0000 9 F :py -0.8884 0.0564 -0.1332 -0.1598 0.3184 -0.0171 0.0000 10 F :py -0.0627 -0.0036 -0.0505 0.0726 -0.1046 -0.0354 -0.0000 11 F :py 0.0723 0.0334 -0.0266 0.2170 -0.0186 -0.7781 -0.0000 13 F :dyz 0.0344 -0.0021 0.0110 -0.0048 0.0252 0.0187 0.0000 16 F :fyzz -0.0025 0.0008 0.0029 -0.0062 0.0105 0.0013 0.0000 Orbital 8 9 10 11 1 Li :py 1.3203 9.4817 -14.0231 -13.6078 2 Li :py -1.9971 -4.3132 8.1439 7.1375 3 Li :py -0.1372 -3.8228 5.1763 5.2243 4 Li :dyz 1.9881 1.5738 -3.0733 -2.0784 5 Li :dyz -0.7081 -0.4878 0.1559 0.3141 6 Li :fxxy 0.2317 -0.3863 0.0512 0.2301 7 Li :fyyy 0.2317 -0.3863 0.0512 0.2301 8 Li :fyzz 0.6364 0.1353 -1.0402 -0.2850 9 F :py -0.2206 -0.3779 -0.0615 -0.4752 10 F :py 0.0027 -0.6262 -1.4508 0.2957 11 F :py -1.4034 -1.0404 5.9287 3.5651 12 F :dyz 0.0034 -0.0194 0.0229 0.0053 13 F :dyz 0.0621 0.0219 0.1394 -1.2661 14 F :fxxy 0.0031 0.0431 0.0856 -0.0335 15 F :fyyy 0.0031 0.0431 0.0856 -0.0335 16 F :fyzz -0.0037 0.0374 0.0898 -0.0201 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2699 -1.3681 0.4751 -0.4688 0.0665 -0.1786 2 Li :dxy 1.1800 0.8328 -0.3152 0.2032 -0.0434 0.0759 3 Li :fxyz -0.0289 -0.3296 -0.9510 -0.3106 -0.0106 -0.1217 4 F :dxy -0.0011 -0.0170 -0.0113 -0.0045 -0.0307 -1.1767 5 F :dxy 0.0223 0.0002 0.0279 1.1041 0.0178 0.6734 6 F :fxyz -0.0014 0.0018 -0.0011 -0.0127 1.0006 -0.0315 Total CPU time used in SIRIUS : 0.66 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 17:08:25 2019 Host name : nazare066.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1607 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.6148 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster MP2 energy : -106.5201228900899650 Iter. 1: Coupled cluster CC2 energy : -106.5199470135193280 Iter. 2: Coupled cluster CC2 energy : -106.5231618511416087 Iter. 3: Coupled cluster CC2 energy : -106.5243855061120257 Iter. 4: Coupled cluster CC2 energy : -106.5244504906876415 Iter. 5: Coupled cluster CC2 energy : -106.5244706958501411 Iter. 6: Coupled cluster CC2 energy : -106.5245726488693947 Iter. 7: Coupled cluster CC2 energy : -106.5245796581995990 Iter. 8: Coupled cluster CC2 energy : -106.5245749582171015 Iter. 9: Coupled cluster CC2 energy : -106.5245751538378585 Iter. 10: Coupled cluster CC2 energy : -106.5245750843168935 Iter. 11: Coupled cluster CC2 energy : -106.5245750171051071 Iter. 12: Coupled cluster CC2 energy : -106.5245750473289377 Iter. 13: Coupled cluster CC2 energy : -106.5245750302057957 Iter. 14: Coupled cluster CC2 energy : -106.5245749987684860 Iter. 15: Coupled cluster CC2 energy : -106.5245749954699903 CC2 energy converged to within 0.10D-07 is -106.524574995470 Final 2-norm of the CC vector function: 1.44041959D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.2563760510 Total MP2 energy: -106.5201228901 Total CC2 energy: -106.5245749955 +--------------------------------------------+ ! 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: 8890 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1723174912 4.6889974579 2 0.2465717188 6.7095577751 3 0.2945171614 8.0142196341 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.352257504315602 @@ 1 2 -106.278003276686746 @@ 1 3 -106.230057834111904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1301 % Double Excitation Contribution : 7.8699 % ||T1||/||T2|| : 3.4215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.799898 | | 1 1 | 2 2 | 30 | | -0.242158 | | 1 1 | 3 2 | 31 | | 0.413337 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.079097 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.068924 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.100281 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.076754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.191969 Printed all double excitations greater than 0.056107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4390 % Double Excitation Contribution : 7.5610 % ||T1||/||T2|| : 3.4965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.862366 | | 1 1 | 3 2 | 31 | | 0.259375 | | 1 1 | 4 2 | 32 | | 0.238380 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.068918 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.062449 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.105341 | | 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.058715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.192290 Printed all double excitations greater than 0.054994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3272 % Double Excitation Contribution : 7.6728 % ||T1||/||T2|| : 3.4689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.492130 | | 1 1 | 3 2 | 31 | | 0.771008 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.060403 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.065543 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.060898 | | 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.060411 | | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.076696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9262 Printed all single excitations greater than 0.192174 Printed all double excitations greater than 0.055400 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1655499900 4.5048443826 2 0.2439977369 6.6395161638 3 0.2921716518 7.9503950719 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.359025005517410 @@ 1 2 -106.280577258618806 @@ 1 3 -106.232403343688432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0221 % Double Excitation Contribution (+/-): 0.6226 % / 1.3553 % ||T1||/||T2|| : 7.0398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.797150 | | 1 1 | 2 2 | 30 | | -0.281503 | | 1 1 | 3 2 | 31 | | 0.438240 | | 1 1 | 4 2 | 32 | | -0.207991 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.037521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198012 Printed all double excitations greater than 0.028127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3938 % Double Excitation Contribution (+/-): 0.7234 % / 1.8828 % ||T1||/||T2|| : 6.1131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.218296 | | 1 1 | 2 2 | 30 | | 0.860832 | | 1 1 | 3 2 | 31 | | 0.275220 | | 1 1 | 4 2 | 32 | | 0.246728 | | 1 1 | 6 2 | 34 | | -0.203389 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.048570 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.036635 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.043808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197377 Printed all double excitations greater than 0.032288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1372 % Double Excitation Contribution (+/-): 0.7736 % / 2.0892 % ||T1||/||T2|| : 5.8251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.526371 | | 1 1 | 3 2 | 31 | | 0.777158 | | 1 1 | 7 2 | 35 | | -0.204725 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.060496 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.039423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.197116 Printed all double excitations greater than 0.033839 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2406004328 6.5470708167 2 0.3238212017 8.8116231341 3 0.3745667897 10.1924808271 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.283974562717134 @@ 2 2 -106.200753793795982 @@ 2 3 -106.150008205759306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1469 % Double Excitation Contribution : 7.8531 % ||T1||/||T2|| : 3.4255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.862230 | | 2 1 | 2 2 | 17 | | -0.398911 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.057584 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.056845 | | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.090213 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.062949 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.064722 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.093627 | | 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | -0.060378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.191986 Printed all double excitations greater than 0.056047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1385 % Double Excitation Contribution : 7.8615 % ||T1||/||T2|| : 3.4235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.396528 | | 2 1 | 2 2 | 17 | | 0.843414 | | 2 1 | 4 2 | 19 | | -0.214682 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.082541 | | 2 1 1 1 | 8 23 1 1 | 8 23 | 1416 | -0.056547 | | 2 1 1 1 | 13 23 2 1 | 28 23 | 1436 | -0.057212 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.085149 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.069523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.191978 Printed all double excitations greater than 0.056077 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7406 % Double Excitation Contribution : 7.2594 % ||T1||/||T2|| : 3.5743 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 | 31 | | 0.798740 | | 1 2 | 2 1 | 32 | | -0.279621 | | 1 2 | 3 1 | 33 | | 0.391004 | | 1 2 | 4 1 | 34 | | -0.200369 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.058021 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.065262 | | 1 1 2 1 | 19 13 1 2 | 49 41 | 2609 | -0.076201 | | 1 1 2 1 | 21 13 1 2 | 51 41 | 2611 | -0.061407 | | 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.067636 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.054990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.192604 Printed all double excitations greater than 0.053886 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2397698840 6.5244704353 2 0.3225691277 8.7775524689 3 0.3710575340 10.0969891216 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.284805111475862 @@ 2 2 -106.202005867741235 @@ 2 3 -106.153517461474323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3297 % Double Excitation Contribution (+/-): 0.7029 % / 1.9674 % ||T1||/||T2|| : 6.0373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.879209 | | 2 1 | 2 2 | 17 | | -0.419754 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.043446 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.047950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197312 Printed all double excitations greater than 0.032682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3091 % Double Excitation Contribution (+/-): 0.7133 % / 1.9775 % ||T1||/||T2|| : 6.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.419482 | | 2 1 | 2 2 | 17 | | 0.858857 | | 2 1 | 4 2 | 19 | | -0.232319 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.042398 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.039858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197291 Printed all double excitations greater than 0.032808 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6687 % Double Excitation Contribution (+/-): 0.6850 % / 1.6463 % ||T1||/||T2|| : 6.4726 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 | 31 | | 0.799977 | | 1 2 | 2 1 | 32 | | -0.307009 | | 1 2 | 3 1 | 33 | | 0.399656 | | 1 2 | 4 1 | 34 | | -0.232557 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 19 13 1 2 | 49 41 | (-) 2609 | 0.032455 | | 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | 0.033347 | | 1 1 2 1 | 1 20 1 2 | 31 48 | (+) 3039 | 0.030970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197655 Printed all double excitations greater than 0.030537 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 37 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2406004328 6.5470708167 2 0.3238212017 8.8116231341 3 0.3745667897 10.1924808271 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.283974562717148 @@ 3 2 -106.200753793795997 @@ 3 3 -106.150008205759306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1469 % Double Excitation Contribution : 7.8531 % ||T1||/||T2|| : 3.4255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.862230 | | 3 1 | 2 2 | 17 | | -0.398911 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.056845 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.057584 | | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.090213 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.062949 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.064722 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.093627 | | 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | -0.060378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.191986 Printed all double excitations greater than 0.056047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1385 % Double Excitation Contribution : 7.8615 % ||T1||/||T2|| : 3.4235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.396528 | | 3 1 | 2 2 | 17 | | 0.843414 | | 3 1 | 4 2 | 19 | | -0.214682 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.082541 | | 3 1 1 1 | 8 23 1 1 | 8 23 | 1416 | -0.056547 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.085149 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.069523 | | 1 1 3 1 | 7 23 1 1 | 43 23 | 1451 | -0.057212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.191978 Printed all double excitations greater than 0.056077 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7406 % Double Excitation Contribution : 7.2594 % ||T1||/||T2|| : 3.5743 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 | 37 | | 0.798740 | | 1 3 | 2 1 | 38 | | -0.279621 | | 1 3 | 3 1 | 39 | | 0.391004 | | 1 3 | 4 1 | 40 | | -0.200369 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.054990 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.058021 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.065262 | | 1 1 3 1 | 17 21 1 2 | 53 49 | 3125 | -0.076201 | | 1 1 3 1 | 19 21 1 2 | 55 49 | 3127 | -0.061407 | | 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.067636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.192604 Printed all double excitations greater than 0.053886 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 37 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2397698840 6.5244704353 2 0.3225691277 8.7775524689 3 0.3710575340 10.0969891216 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.284805111475862 @@ 3 2 -106.202005867741264 @@ 3 3 -106.153517461474323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3297 % Double Excitation Contribution (+/-): 0.7029 % / 1.9674 % ||T1||/||T2|| : 6.0373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.879209 | | 3 1 | 2 2 | 17 | | -0.419754 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.043446 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.047950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197312 Printed all double excitations greater than 0.032682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3091 % Double Excitation Contribution (+/-): 0.7133 % / 1.9775 % ||T1||/||T2|| : 6.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.419482 | | 3 1 | 2 2 | 17 | | 0.858857 | | 3 1 | 4 2 | 19 | | -0.232319 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.042398 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.039858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197291 Printed all double excitations greater than 0.032808 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6687 % Double Excitation Contribution (+/-): 0.6850 % / 1.6463 % ||T1||/||T2|| : 6.4726 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 | 37 | | 0.799977 | | 1 3 | 2 1 | 38 | | -0.307009 | | 1 3 | 3 1 | 39 | | 0.399656 | | 1 3 | 4 1 | 40 | | -0.232557 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.030970 | | 1 1 3 1 | 17 21 1 2 | 53 49 | (-) 3125 | 0.032455 | | 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | 0.033347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197655 Printed all double excitations greater than 0.030537 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3798677223 10.3367265398 2 0.4409194949 11.9980297826 3 0.4422628603 12.0345846131 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.144707273194783 @@ 4 2 -106.083655500524856 @@ 4 3 -106.082312135181041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5467 % Double Excitation Contribution : 7.4533 % ||T1||/||T2|| : 3.5238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.956850 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.068175 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.094396 | | 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.064652 | | 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.055376 | | 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | -0.062676 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.090458 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.062725 | | 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.055376 | | 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | -0.062676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.192402 Printed all double excitations greater than 0.054601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4760 % Double Excitation Contribution : 7.5240 % ||T1||/||T2|| : 3.5058 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 | 28 | | 0.614001 | | 2 3 | 2 1 | 29 | | -0.274505 | | 3 2 | 1 1 | 13 | | 0.614001 | | 3 2 | 2 1 | 14 | | -0.274505 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.055858 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.058845 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.055858 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.058845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.192329 Printed all double excitations greater than 0.054860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5791 % Double Excitation Contribution : 7.4209 % ||T1||/||T2|| : 3.5321 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 | 28 | | 0.616633 | | 2 3 | 2 1 | 29 | | -0.270167 | | 3 2 | 1 1 | 13 | | -0.616633 | | 3 2 | 2 1 | 14 | | 0.270167 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.056207 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.059192 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.056207 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.059192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.192436 Printed all double excitations greater than 0.054483 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3805839968 10.3562173604 2 0.4391804839 11.9507088847 3 0.4421136554 12.0305245410 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.143990998694747 @@ 4 2 -106.085394511578784 @@ 4 3 -106.082461340089793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3728 % Double Excitation Contribution (+/-): 0.7182 % / 1.9090 % ||T1||/||T2|| : 6.0880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.981534 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.033922 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.048628 | | 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | 0.033238 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.044285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197355 Printed all double excitations greater than 0.032417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0940 % Double Excitation Contribution (+/-): 1.0308 % / 1.8752 % ||T1||/||T2|| : 5.7803 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 | 28 | | 0.620134 | | 2 3 | 2 1 | 29 | | -0.294488 | | 3 2 | 1 1 | 13 | | 0.620134 | | 3 2 | 2 1 | 14 | | -0.294488 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.025045 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.028091 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.017288 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.019164 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011903 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.019933 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.011279 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008564 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010516 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.008948 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.019015 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.021117 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.027688 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.029605 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | 0.011015 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | -0.012498 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.006946 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.007526 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.017725 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.018635 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.010123 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011422 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | 0.009289 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.009800 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.014279 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.018803 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.012884 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.014549 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.019215 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021111 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.010342 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010903 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.016299 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.017353 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009646 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.010116 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | 0.008734 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | -0.011291 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | 0.008302 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | -0.009863 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.009940 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.010481 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007467 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.007798 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.007369 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.007967 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009533 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007866 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.007837 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.008277 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.008674 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.007724 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | 0.007328 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.007606 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.008277 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.008674 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.007724 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | 0.007328 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.007606 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009712 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.021284 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.016445 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024105 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008158 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.025045 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.028091 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.017288 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.019164 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.019015 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.021117 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.027688 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.029605 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | 0.011015 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.012498 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.006946 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.007526 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.017725 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.018635 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.010123 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011422 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.021284 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.016445 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024105 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.011903 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019933 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.011279 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.008734 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.011291 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | 0.008302 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | -0.009863 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.009940 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.010481 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007467 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007798 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008158 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010516 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.008948 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.009289 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.009800 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008564 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.018803 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.014549 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021111 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.010903 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.017353 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010116 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009712 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.014279 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007369 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009533 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.007837 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.012884 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.019215 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.007967 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.010342 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.016299 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007866 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.197073 Printed all double excitations greater than 0.006819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9889 % Double Excitation Contribution (+/-): 1.0659 % / 1.9452 % ||T1||/||T2|| : 5.6755 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 | 28 | | 0.630629 | | 2 3 | 2 1 | 29 | | -0.277418 | | 3 2 | 1 1 | 13 | | -0.630629 | | 3 2 | 2 1 | 14 | | 0.277418 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.025648 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.028733 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.017708 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.019606 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.012156 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.020334 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.011503 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.008930 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.010195 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.008510 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.019454 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.021569 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.028311 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.030260 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | -0.011242 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | 0.012747 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.007073 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.007685 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.018079 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.019009 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.010323 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011649 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | -0.009466 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.009988 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.014971 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.019380 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.013418 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.014924 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.019895 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021540 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.010736 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.011115 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.016731 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.017622 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.009880 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.010286 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.008253 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.010747 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | -0.007953 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | 0.009421 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009398 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009887 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.007063 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007380 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.007388 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008012 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.009172 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007712 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.007266 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.008439 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.008843 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.007875 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | 0.007466 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.007751 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.008439 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.008843 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007875 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | -0.007466 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.007751 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.011276 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.022280 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.016934 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.024694 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.008846 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.025648 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.028733 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.017708 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.019606 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.019454 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.021569 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.028311 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.030260 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | 0.011242 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.012747 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.007073 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.007685 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.018079 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.019009 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.010323 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011649 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022280 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.016934 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024694 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.012156 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.020334 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.011503 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.008253 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.010747 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | 0.007953 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | -0.009421 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.009398 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.009887 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007063 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007380 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008846 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010195 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.008510 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.009466 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.009988 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008930 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019380 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.014924 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021540 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.011115 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.017622 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010286 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011276 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.014971 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007388 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009172 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.007266 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.013418 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.019895 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008012 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.010736 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.016731 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007712 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196966 Printed all double excitations greater than 0.006941 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -106.5245749954699903 Iter. 1: Coupled cluster CCSD energy : -106.5152631964242147 Iter. 2: Coupled cluster CCSD energy : -106.5177228290833398 Iter. 3: Coupled cluster CCSD energy : -106.5191446072645505 Iter. 4: Coupled cluster CCSD energy : -106.5189065769052945 Iter. 5: Coupled cluster CCSD energy : -106.5187570539684145 Iter. 6: Coupled cluster CCSD energy : -106.5187500829427023 Iter. 7: Coupled cluster CCSD energy : -106.5187420744159112 Iter. 8: Coupled cluster CCSD energy : -106.5187414579620082 Iter. 9: Coupled cluster CCSD energy : -106.5187441071724663 Iter. 10: Coupled cluster CCSD energy : -106.5187440237035332 Iter. 11: Coupled cluster CCSD energy : -106.5187442355613427 Iter. 12: Coupled cluster CCSD energy : -106.5187443513249121 Iter. 13: Coupled cluster CCSD energy : -106.5187443099471807 Iter. 14: Coupled cluster CCSD energy : -106.5187442636399027 Iter. 15: Coupled cluster CCSD energy : -106.5187442537652629 CCSD energy converged to within 0.10D-07 is -106.518744253765 Final 2-norm of the CC vector function: 2.38244457D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.2563760510 Total RSTAR energy: -106.5245749955 Total CCSD energy: -106.5187442538 +--------------------------------------------+ ! 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: 8890 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 0.1993902499 5.4256846970 2 0.2776089981 7.5541251078 3 0.3289485106 8.9511443076 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.319354003891050 @@ 1 2 -106.241135255650832 @@ 1 3 -106.189795743152217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0563 % Double Excitation Contribution : 4.9437 % ||T1||/||T2|| : 4.3850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.780993 | | 1 1 | 2 2 | 30 | | -0.274254 | | 1 1 | 3 2 | 31 | | 0.431453 | | 1 1 | 4 2 | 32 | | -0.222505 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.044696 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.061760 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.058957 | | 1 1 1 1 | 12 1 2 2 | 40 29 | 809 | -0.050194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194994 Printed all double excitations greater than 0.044469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3857 % Double Excitation Contribution : 4.6143 % ||T1||/||T2|| : 4.5466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.201053 | | 1 1 | 2 2 | 30 | | 0.843687 | | 1 1 | 3 2 | 31 | | 0.301074 | | 1 1 | 4 2 | 32 | | 0.257751 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.077284 | | 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.055597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.195331 Printed all double excitations greater than 0.042962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4890 % Double Excitation Contribution : 4.5110 % ||T1||/||T2|| : 4.6009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.545308 | | 1 1 | 3 2 | 31 | | 0.740995 | | 1 1 | 4 2 | 32 | | -0.232133 | | 1 1 | 7 2 | 35 | | -0.195937 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.046386 | | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.054649 | | 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | -0.049007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195437 Printed all double excitations greater than 0.042478 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 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 0.1828669544 4.9760629555 2 0.2715906700 7.3903580704 3 0.3253992729 8.8545646372 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.335877299363617 @@ 1 2 -106.247153583721101 @@ 1 3 -106.193344980841815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7008 % Double Excitation Contribution (+/-): 0.3364 % / 0.9628 % ||T1||/||T2|| : 8.7163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.762171 | | 1 1 | 2 2 | 30 | | -0.305639 | | 1 1 | 3 2 | 31 | | 0.462033 | | 1 1 | 4 2 | 32 | | -0.236623 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.025895 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.023557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198697 Printed all double excitations greater than 0.022796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5296 % Double Excitation Contribution (+/-): 0.3511 % / 1.1193 % ||T1||/||T2|| : 8.1859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.225935 | | 1 1 | 2 2 | 30 | | 0.822094 | | 1 1 | 3 2 | 31 | | 0.334221 | | 1 1 | 4 2 | 32 | | 0.263355 | | 1 1 | 6 2 | 34 | | -0.254345 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.025211 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.028223 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.026556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198524 Printed all double excitations greater than 0.024252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4659 % Double Excitation Contribution (+/-): 0.3603 % / 1.1738 % ||T1||/||T2|| : 8.0115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.592449 | | 1 1 | 3 2 | 31 | | 0.724074 | | 1 1 | 4 2 | 32 | | -0.219258 | | 1 1 | 7 2 | 35 | | -0.213969 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.032310 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.027130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198460 Printed all double excitations greater than 0.024772 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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 0.2699973572 7.3470018230 2 0.3545375227 9.6474567474 3 0.3990640787 10.8590859688 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.248746896543651 @@ 2 2 -106.164206731053767 @@ 2 3 -106.119680175105373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3701 % Double Excitation Contribution : 4.6299 % ||T1||/||T2|| : 4.5386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.836396 | | 2 1 | 2 2 | 17 | | -0.468302 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.044771 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.065155 | | 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | -0.054163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.195315 Printed all double excitations greater than 0.043034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3948 % Double Excitation Contribution : 4.6052 % ||T1||/||T2|| : 4.5513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.483358 | | 2 1 | 2 2 | 17 | | 0.808339 | | 2 1 | 4 2 | 19 | | -0.241513 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.059991 | | 2 1 1 1 | 8 23 1 1 | 8 23 | 1416 | -0.051171 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.044068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195341 Printed all double excitations greater than 0.042919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2751 % Double Excitation Contribution : 4.7249 % ||T1||/||T2|| : 4.4905 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 | 31 | | 0.770761 | | 1 2 | 2 1 | 32 | | -0.315951 | | 1 2 | 3 1 | 33 | | 0.415375 | | 1 2 | 4 1 | 34 | | -0.238936 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.052051 | | 2 1 1 1 | 5 14 2 2 | 20 42 | 2644 | 0.048566 | | 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.044780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195218 Printed all double excitations greater than 0.043474 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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 0.2676943405 7.2843335515 2 0.3522469277 9.5851264866 3 0.3921834869 10.6718555440 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.251049913215297 @@ 2 2 -106.166497326059940 @@ 2 3 -106.126560766822209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5192 % Double Excitation Contribution (+/-): 0.3322 % / 1.1486 % ||T1||/||T2|| : 8.1566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.835483 | | 2 1 | 2 2 | 17 | | -0.493629 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.032533 | | 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | 0.027101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198514 Printed all double excitations greater than 0.024338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4982 % Double Excitation Contribution (+/-): 0.3436 % / 1.1583 % ||T1||/||T2|| : 8.0984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.513621 | | 2 1 | 2 2 | 17 | | 0.804848 | | 2 1 | 4 2 | 19 | | -0.257952 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.030020 | | 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.025665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198492 Printed all double excitations greater than 0.024510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6049 % Double Excitation Contribution (+/-): 0.3321 % / 1.0630 % ||T1||/||T2|| : 8.4071 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 | 31 | | 0.759078 | | 1 2 | 2 1 | 32 | | -0.338678 | | 1 2 | 3 1 | 33 | | 0.422401 | | 1 2 | 4 1 | 34 | | -0.274026 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.023683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.023623 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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 0.2699973572 7.3470018230 2 0.3545375227 9.6474567474 3 0.3990640787 10.8590859688 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.248746896543651 @@ 3 2 -106.164206731053781 @@ 3 3 -106.119680175105373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3701 % Double Excitation Contribution : 4.6299 % ||T1||/||T2|| : 4.5386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.836396 | | 3 1 | 2 2 | 17 | | -0.468302 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.044771 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.065155 | | 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | -0.054163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.195315 Printed all double excitations greater than 0.043034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3948 % Double Excitation Contribution : 4.6052 % ||T1||/||T2|| : 4.5513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.483358 | | 3 1 | 2 2 | 17 | | 0.808339 | | 3 1 | 4 2 | 19 | | -0.241513 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.059991 | | 3 1 1 1 | 8 23 1 1 | 8 23 | 1416 | -0.051171 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.044068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195341 Printed all double excitations greater than 0.042919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2751 % Double Excitation Contribution : 4.7249 % ||T1||/||T2|| : 4.4905 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 | 37 | | 0.770761 | | 1 3 | 2 1 | 38 | | -0.315951 | | 1 3 | 3 1 | 39 | | 0.415375 | | 1 3 | 4 1 | 40 | | -0.238936 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.052051 | | 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.044780 | | 1 1 3 1 | 3 22 1 2 | 39 50 | 3175 | 0.048566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195218 Printed all double excitations greater than 0.043474 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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 0.2676943405 7.2843335515 2 0.3522469277 9.5851264866 3 0.3921834869 10.6718555440 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.251049913215297 @@ 3 2 -106.166497326059954 @@ 3 3 -106.126560766822209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5192 % Double Excitation Contribution (+/-): 0.3322 % / 1.1486 % ||T1||/||T2|| : 8.1566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.835483 | | 3 1 | 2 2 | 17 | | -0.493629 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.032533 | | 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | 0.027101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198514 Printed all double excitations greater than 0.024338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4982 % Double Excitation Contribution (+/-): 0.3436 % / 1.1583 % ||T1||/||T2|| : 8.0984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.513621 | | 3 1 | 2 2 | 17 | | 0.804848 | | 3 1 | 4 2 | 19 | | -0.257952 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.030020 | | 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.025665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198492 Printed all double excitations greater than 0.024510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6049 % Double Excitation Contribution (+/-): 0.3321 % / 1.0630 % ||T1||/||T2|| : 8.4071 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 | 37 | | 0.759078 | | 1 3 | 2 1 | 38 | | -0.338678 | | 1 3 | 3 1 | 39 | | 0.422401 | | 1 3 | 4 1 | 40 | | -0.274026 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.023683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.023623 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 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 0.4077670918 11.0959070038 2 0.4734342533 12.8828013650 3 0.4750972008 12.9280524693 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.110977161939672 @@ 4 2 -106.045310000456027 @@ 4 3 -106.043647052917706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3659 % Double Excitation Contribution : 4.6341 % ||T1||/||T2|| : 4.5365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.969764 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.073392 | | 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.062298 | | 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | -0.047224 | | 4 1 1 1 | 1 15 2 1 | 7 15 | 4691 | 0.043155 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.050611 | | 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | -0.047224 | | 2 1 3 1 | 7 14 1 1 | 34 14 | 4676 | 0.043155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195311 Printed all double excitations greater than 0.043054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5738 % Double Excitation Contribution : 4.4262 % ||T1||/||T2|| : 4.6468 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 | 28 | | 0.592198 | | 2 3 | 2 1 | 29 | | -0.328433 | | 3 2 | 1 1 | 13 | | 0.592198 | | 3 2 | 2 1 | 14 | | -0.328433 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.011639 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.011639 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.014223 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014121 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014121 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.014223 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.026017 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.019659 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.019799 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.035264 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.020129 | | 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.008897 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.011733 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.012274 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.021352 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.009780 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.019808 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.010021 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.022258 | | 3 1 2 1 | 2 26 1 1 | 14 26 | 5160 | 0.009141 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.036539 | | 3 1 2 1 | 5 26 1 1 | 17 26 | 5163 | 0.016784 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.028364 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.018436 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.015581 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.023953 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.019130 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.029572 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.016504 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.027242 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.016115 | | 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | 0.014570 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.009999 | | 3 1 2 1 | 3 28 1 1 | 15 28 | 5245 | 0.013608 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.017955 | | 3 1 2 1 | 7 28 1 1 | 19 28 | 5249 | -0.010620 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.014832 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.009651 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.008854 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.015003 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.010154 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.017867 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.015699 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.009458 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.009620 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.014109 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.012491 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.012282 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.009458 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.009620 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.014109 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.012491 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.012282 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.013512 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.028783 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.023107 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.036934 | | 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | -0.008478 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.009269 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.017134 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.026017 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.019659 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.022258 | | 4 2 1 2 | 2 1 1 1 | 2 57 | 6450 | 0.009141 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.036539 | | 4 2 1 2 | 5 1 1 1 | 5 57 | 6453 | 0.016784 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.028364 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.018436 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.028783 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.023107 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.036934 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.019799 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.035264 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.020129 | | 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.008897 | | 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | 0.014570 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.009999 | | 4 2 1 2 | 3 3 1 1 | 3 59 | 6535 | 0.013608 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.017955 | | 4 2 1 2 | 1 3 2 1 | 7 59 | 6539 | -0.010620 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.014832 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.009269 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.017134 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.012274 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.021352 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.009780 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.019808 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.010021 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.015581 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.011733 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.009651 | | 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | -0.008478 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.023953 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.019130 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.029572 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.016504 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.027242 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.016115 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.013512 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.008854 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.015003 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.010154 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.017867 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.015699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195524 Printed all double excitations greater than 0.008415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7190 % Double Excitation Contribution : 4.2810 % ||T1||/||T2|| : 4.7285 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 | 28 | | 0.595237 | | 2 3 | 2 1 | 29 | | -0.324736 | | 3 2 | 1 1 | 13 | | -0.595237 | | 3 2 | 2 1 | 14 | | 0.324736 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.011703 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.011703 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014327 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.014327 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014327 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.014327 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.026179 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.019769 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.019815 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.035285 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.020172 | | 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | -0.008909 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.011615 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.011213 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.020275 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.009465 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.019266 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.009776 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.022406 | | 3 1 2 1 | 2 26 1 1 | 14 26 | 5160 | -0.009200 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.036737 | | 3 1 2 1 | 5 26 1 1 | 17 26 | 5163 | -0.016896 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.028501 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.018535 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.015656 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.023843 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.019109 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.029628 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.016560 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.027417 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.016225 | | 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | -0.014504 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.009923 | | 3 1 2 1 | 3 28 1 1 | 15 28 | 5245 | -0.013573 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.017763 | | 3 1 2 1 | 7 28 1 1 | 19 28 | 5249 | 0.010587 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.014658 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.009551 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.008432 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.014307 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.009831 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.017408 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.015659 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.009440 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.009657 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.014139 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.012549 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.012325 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.009440 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.009657 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014139 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.012549 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.012325 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.011615 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.027794 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.022850 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.036736 | | 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | 0.008380 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.014307 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.026179 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.019769 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.022406 | | 4 2 1 2 | 2 1 1 1 | 2 57 | 6450 | 0.009200 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.036737 | | 4 2 1 2 | 5 1 1 1 | 5 57 | 6453 | 0.016896 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.028501 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.018535 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.027794 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.022850 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.036736 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.019815 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.035285 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.020172 | | 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.008909 | | 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | 0.014504 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.009923 | | 4 2 1 2 | 3 3 1 1 | 3 59 | 6535 | 0.013573 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.017763 | | 4 2 1 2 | 1 3 2 1 | 7 59 | 6539 | -0.010587 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.014658 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.014307 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.011213 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.020275 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.009465 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.019266 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.009776 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.015656 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.011615 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.009551 | | 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | -0.008380 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.023843 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.019109 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.029628 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.016560 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.027417 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.016225 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.011615 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.008432 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.014307 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.009831 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.017408 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.015659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195672 Printed all double excitations greater than 0.008276 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 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 0.4079802416 11.1017071047 2 0.4700027457 12.7894252926 3 0.4746943625 12.9170906811 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.110764012147030 @@ 4 2 -106.048741508077555 @@ 4 3 -106.044049891235389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4585 % Double Excitation Contribution (+/-): 0.3599 % / 1.1816 % ||T1||/||T2|| : 7.9921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.985468 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.037162 | | 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | 0.031530 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.025184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5153 % Double Excitation Contribution (+/-): 0.4175 % / 1.0672 % ||T1||/||T2|| : 8.1457 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 | 28 | | 0.585509 | | 2 3 | 2 1 | 29 | | -0.350781 | | 3 2 | 1 1 | 13 | | 0.585509 | | 3 2 | 2 1 | 14 | | -0.350781 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.005743 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.005743 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.006947 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007038 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007038 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.006947 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.011036 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.012987 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.008365 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.009794 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.009740 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.017416 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.009952 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.006015 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010849 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.005160 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.010547 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.005391 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.009396 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.011093 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.015784 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.018092 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | 0.006812 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | -0.008346 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.012204 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.014037 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007288 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009122 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | 0.006597 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.007707 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.007270 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.011034 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.007282 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.009161 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011596 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.014358 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.006947 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.008098 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.011070 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.013418 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.006762 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.007951 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | 0.006179 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | -0.008051 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | 0.005508 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | 0.005984 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | -0.007449 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.008305 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.009700 | | 3 1 2 1 | 7 28 1 1 | 19 28 | (-) 5249 | 0.005752 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.006923 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.007977 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.005192 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.005999 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.006131 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.008850 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.006916 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008267 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.005671 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.006958 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.006169 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | 0.005005 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.006067 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.005671 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.006958 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.006169 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | 0.005005 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.006067 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.005644 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.013573 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.011185 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.018055 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.007526 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.011036 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.012987 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.008365 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.009794 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.009396 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.011093 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.015784 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.018092 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | 0.006812 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.008346 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.012204 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.014037 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007288 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009122 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.013573 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.011185 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.018055 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.009740 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.017416 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.009952 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.006179 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.008051 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.005508 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | 0.005984 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | -0.007449 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008305 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.009700 | | 4 2 1 2 | 1 3 2 1 | 7 59 | (-) 6539 | 0.005752 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.006923 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007977 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.007526 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.006015 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010849 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.005160 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010547 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.005391 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.006597 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.007707 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.005192 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.011034 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.009161 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.014358 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.008098 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013418 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.007951 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.005644 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.007270 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.005999 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.008850 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008267 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.007282 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011596 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.006131 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.006947 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.011070 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.006916 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.006762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198510 Printed all double excitations greater than 0.004874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4603 % Double Excitation Contribution (+/-): 0.4295 % / 1.1102 % ||T1||/||T2|| : 7.9967 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 | 28 | | 0.602117 | | 2 3 | 2 1 | 29 | | -0.331420 | | 3 2 | 1 1 | 13 | | -0.602117 | | 3 2 | 2 1 | 14 | | 0.331420 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.005932 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.005932 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007176 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007176 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007176 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007176 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.011340 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.013313 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.008603 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.010050 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010060 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017961 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.010257 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.006122 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.010671 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010093 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.005119 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.009648 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.011359 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.016223 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.018587 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | -0.006986 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | 0.008547 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.012535 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.014420 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007490 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009375 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | -0.006777 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.007920 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.007774 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.011462 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.007706 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.009487 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.012217 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.014780 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.007340 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008339 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011580 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013736 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.007058 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.008150 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.005778 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.007541 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.005139 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | -0.005647 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | 0.006994 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.007750 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009073 | | 3 1 2 1 | 7 28 1 1 | 19 28 | (-) 5249 | -0.005413 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006485 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007495 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.005901 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.006211 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.008486 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006913 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.007700 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.005845 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007165 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.006349 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | 0.005152 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.006234 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.005845 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007165 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.006349 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | -0.005152 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.006234 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.006794 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.014540 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.011702 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.018745 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.008422 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.011340 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.013313 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.008603 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.010050 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.009648 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.011359 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.016223 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.018587 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | 0.006986 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.008547 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.012535 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.014420 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007490 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009375 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014540 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.011702 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.018745 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.010060 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.017961 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.010257 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.005778 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.007541 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.005139 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | 0.005647 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | -0.006994 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.007750 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.009073 | | 4 2 1 2 | 1 3 2 1 | 7 59 | (-) 6539 | 0.005413 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.006485 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007495 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008422 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.006122 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010671 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010093 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.005119 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.006777 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.007920 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.011462 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.009487 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.014780 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.008339 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013736 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.008150 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.006794 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.007774 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.005901 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.008486 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.007700 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.007706 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.012217 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.006211 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.007340 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.011580 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.006913 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.007058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.004963 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -106.5187442537652629 Iter. 1: Coupled cluster CC3 energy : -106.5271275493088865 Iter. 2: Coupled cluster CC3 energy : -106.5265845791215042 Iter. 3: Coupled cluster CC3 energy : -106.5266981365426062 Iter. 4: Coupled cluster CC3 energy : -106.5267608508218302 Iter. 5: Coupled cluster CC3 energy : -106.5267759505635468 Iter. 6: Coupled cluster CC3 energy : -106.5267706961521412 Iter. 7: Coupled cluster CC3 energy : -106.5267743358375157 Iter. 8: Coupled cluster CC3 energy : -106.5267752347944139 Iter. 9: Coupled cluster CC3 energy : -106.5267747897900108 Iter. 10: Coupled cluster CC3 energy : -106.5267748670569574 Iter. 11: Coupled cluster CC3 energy : -106.5267748653178330 CC3 energy converged to within 0.10D-07 is -106.526774865318 Final 2-norm of the CC vector function: 9.28884413D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.2563760510 Total RSTAR energy: -106.5187442538 Total CC3 energy: -106.5267748653 +--------------------------------------------+ ! 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: 8890 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= 0.328949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1972538194 5.3675494677 2 0.2767973852 7.5320399964 3 0.3283388580 8.9345548160 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.329521045878238 @@ 1 2 -106.249977480140018 @@ 1 3 -106.198436007320481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7582 % Double Excitation Contribution : 9.2418 % ||T1||/||T2|| : 3.1337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.763261 | | 1 1 | 2 2 | 30 | | -0.262945 | | 1 1 | 3 2 | 31 | | 0.427598 | | 1 1 | 4 2 | 32 | | -0.210811 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.076264 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.077629 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.106807 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.084485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.190534 Printed all double excitations greater than 0.060801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8722 % Double Excitation Contribution : 8.1278 % ||T1||/||T2|| : 3.3621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.827416 | | 1 1 | 3 2 | 31 | | 0.297960 | | 1 1 | 4 2 | 32 | | 0.258022 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.062863 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.059869 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.111632 | | 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.065874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.191700 Printed all double excitations greater than 0.057018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0689 % Double Excitation Contribution : 7.9311 % ||T1||/||T2|| : 3.4071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.537613 | | 1 1 | 3 2 | 31 | | 0.725967 | | 1 1 | 4 2 | 32 | | -0.223052 | | 1 1 | 7 2 | 35 | | -0.195008 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.070661 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.058099 | | 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.058658 | | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.077207 | | 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | 0.057415 | | 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | -0.057351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.191905 Printed all double excitations greater than 0.056324 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= 0.328339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197255 5.367572 2 0.276797 7.532028 3 0.328338 8.934534 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 -106.198436761028887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7582 % Double Excitation Contribution : 9.2418 % ||T1||/||T2|| : 3.1337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.763263 | | 1 1 | 2 2 | 30 | | -0.262945 | | 1 1 | 3 2 | 31 | | 0.427597 | | 1 1 | 4 2 | 32 | | -0.210810 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.076264 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.077629 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.106807 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.084485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.190534 Printed all double excitations greater than 0.060801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8722 % Double Excitation Contribution : 8.1278 % ||T1||/||T2|| : 3.3621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.827416 | | 1 1 | 3 2 | 31 | | 0.297958 | | 1 1 | 4 2 | 32 | | 0.258022 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.062863 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.059869 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.111632 | | 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.065874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.191700 Printed all double excitations greater than 0.057018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0689 % Double Excitation Contribution : 7.9311 % ||T1||/||T2|| : 3.4071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.537610 | | 1 1 | 3 2 | 31 | | 0.725969 | | 1 1 | 4 2 | 32 | | -0.223052 | | 1 1 | 7 2 | 35 | | -0.195008 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.070661 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.058099 | | 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.058659 | | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.077207 | | 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | 0.057416 | | 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | -0.057351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.191905 Printed all double excitations greater than 0.056324 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= 0.276797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197335 5.369765 2 0.276828 7.532887 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.249946366471249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9366 % Double Excitation Contribution : 9.0634 % ||T1||/||T2|| : 3.1676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.763983 | | 1 1 | 2 2 | 30 | | -0.263470 | | 1 1 | 3 2 | 31 | | 0.427810 | | 1 1 | 4 2 | 32 | | -0.211239 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.074833 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.076287 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.105031 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.083665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.190721 Printed all double excitations greater than 0.060211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0056 % Double Excitation Contribution : 7.9944 % ||T1||/||T2|| : 3.3924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.827994 | | 1 1 | 3 2 | 31 | | 0.298256 | | 1 1 | 4 2 | 32 | | 0.258045 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.061675 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.058921 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.110552 | | 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.065659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.191839 Printed all double excitations greater than 0.056549 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197442 5.372682 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197442 5.372680 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.329332484640858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1811 % Double Excitation Contribution : 8.8189 % ||T1||/||T2|| : 3.2155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.764930 | | 1 1 | 2 2 | 30 | | -0.263952 | | 1 1 | 3 2 | 31 | | 0.428217 | | 1 1 | 4 2 | 32 | | -0.211953 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.072856 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.074412 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.102590 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.082501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.190978 Printed all double excitations greater than 0.059393 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 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= 0.325399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1855599440 5.0493429310 2 0.2723205606 7.4102194022 3 0.3254161538 8.8550239902 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.341214921285513 @@ 1 2 -106.254454304739866 @@ 1 3 -106.201358711480921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8782 % Double Excitation Contribution (+/-): 0.5787 % / 1.5431 % ||T1||/||T2|| : 6.7918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.761369 | | 1 1 | 2 2 | 30 | | -0.302231 | | 1 1 | 3 2 | 31 | | 0.458368 | | 1 1 | 4 2 | 32 | | -0.235347 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.039055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197867 Printed all double excitations greater than 0.029133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3150 % Double Excitation Contribution (+/-): 0.6403 % / 2.0447 % ||T1||/||T2|| : 6.0203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.220007 | | 1 1 | 2 2 | 30 | | 0.821114 | | 1 1 | 3 2 | 31 | | 0.324934 | | 1 1 | 4 2 | 32 | | 0.266128 | | 1 1 | 6 2 | 34 | | -0.249040 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.046487 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.041049 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.041220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197297 Printed all double excitations greater than 0.032772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1395 % Double Excitation Contribution (+/-): 0.6741 % / 2.1864 % ||T1||/||T2|| : 5.8274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.581119 | | 1 1 | 3 2 | 31 | | 0.725092 | | 1 1 | 4 2 | 32 | | -0.218299 | | 1 1 | 7 2 | 35 | | -0.214189 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.058153 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.035223 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.039969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197119 Printed all double excitations greater than 0.033826 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= 0.325416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185560 5.049346 2 0.272321 7.410223 3 0.325416 8.855028 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.201358561595029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8782 % Double Excitation Contribution (+/-): 0.5787 % / 1.5431 % ||T1||/||T2|| : 6.7918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.761369 | | 1 1 | 2 2 | 30 | | -0.302231 | | 1 1 | 3 2 | 31 | | 0.458368 | | 1 1 | 4 2 | 32 | | -0.235347 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.039055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197867 Printed all double excitations greater than 0.029133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3150 % Double Excitation Contribution (+/-): 0.6403 % / 2.0447 % ||T1||/||T2|| : 6.0203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.220007 | | 1 1 | 2 2 | 30 | | 0.821114 | | 1 1 | 3 2 | 31 | | 0.324934 | | 1 1 | 4 2 | 32 | | 0.266128 | | 1 1 | 6 2 | 34 | | -0.249040 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.046487 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.041049 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.041220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197297 Printed all double excitations greater than 0.032772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1395 % Double Excitation Contribution (+/-): 0.6741 % / 2.1864 % ||T1||/||T2|| : 5.8274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.581119 | | 1 1 | 3 2 | 31 | | 0.725092 | | 1 1 | 4 2 | 32 | | -0.218299 | | 1 1 | 7 2 | 35 | | -0.214189 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.058153 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.035223 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.039969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197119 Printed all double excitations greater than 0.033826 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= 0.272321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185476 5.047048 2 0.272301 7.409700 Converged root to diff. 0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.254473399080680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9061 % Double Excitation Contribution (+/-): 0.5701 % / 1.5238 % ||T1||/||T2|| : 6.8379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.761467 | | 1 1 | 2 2 | 30 | | -0.302355 | | 1 1 | 3 2 | 31 | | 0.458405 | | 1 1 | 4 2 | 32 | | -0.235369 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.038610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197895 Printed all double excitations greater than 0.028941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3634 % Double Excitation Contribution (+/-): 0.6294 % / 2.0071 % ||T1||/||T2|| : 6.0768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.220301 | | 1 1 | 2 2 | 30 | | 0.821253 | | 1 1 | 3 2 | 31 | | 0.325160 | | 1 1 | 4 2 | 32 | | 0.266030 | | 1 1 | 6 2 | 34 | | -0.249083 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.045571 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.040311 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.040816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.197346 Printed all double excitations greater than 0.032475 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185350 5.043636 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185349 5.043613 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.341425500904236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9478 % Double Excitation Contribution (+/-): 0.5574 % / 1.4948 % ||T1||/||T2|| : 6.9086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.761603 | | 1 1 | 2 2 | 30 | | -0.302379 | | 1 1 | 3 2 | 31 | | 0.458585 | | 1 1 | 4 2 | 32 | | -0.235384 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.037940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197937 Printed all double excitations greater than 0.028651 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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= 0.399064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2697912542 7.3413934734 2 0.3541781541 9.6376778310 3 0.3978379256 10.8257206481 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.256983611160891 @@ 2 2 -106.172596711179111 @@ 2 3 -106.128936939670112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5467 % Double Excitation Contribution : 8.4533 % ||T1||/||T2|| : 3.2908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.818140 | | 2 1 | 2 2 | 17 | | -0.461244 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.081999 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.060466 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.066448 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.096192 | | 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | -0.064707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.191360 Printed all double excitations greater than 0.058149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6934 % Double Excitation Contribution : 8.3066 % ||T1||/||T2|| : 3.3224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.472980 | | 2 1 | 2 2 | 17 | | 0.792641 | | 2 1 | 4 2 | 19 | | -0.238614 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.085783 | | 2 1 1 1 | 8 23 1 1 | 8 23 | 1416 | -0.060391 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.060328 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.076233 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.064747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.191513 Printed all double excitations greater than 0.057642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8333 % Double Excitation Contribution : 8.1667 % ||T1||/||T2|| : 3.3533 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 | 31 | | 0.759278 | | 1 2 | 2 1 | 32 | | -0.304964 | | 1 2 | 3 1 | 33 | | 0.410289 | | 1 2 | 4 1 | 34 | | -0.231475 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.065915 | | 1 1 2 1 | 19 13 1 2 | 49 41 | 2609 | -0.073601 | | 1 1 2 1 | 21 13 1 2 | 51 41 | 2611 | -0.063533 | | 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.071020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.191659 Printed all double excitations greater than 0.057155 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= 0.397838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269792 7.341417 2 0.354179 9.637689 3 0.397838 10.825726 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 -106.128936747187296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5467 % Double Excitation Contribution : 8.4533 % ||T1||/||T2|| : 3.2909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.818139 | | 2 1 | 2 2 | 17 | | -0.461245 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.081999 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.060466 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.066448 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.096192 | | 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | -0.064707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.191360 Printed all double excitations greater than 0.058149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6934 % Double Excitation Contribution : 8.3066 % ||T1||/||T2|| : 3.3224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.472980 | | 2 1 | 2 2 | 17 | | 0.792641 | | 2 1 | 4 2 | 19 | | -0.238614 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.085783 | | 2 1 1 1 | 8 23 1 1 | 8 23 | 1416 | -0.060391 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.060328 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.076233 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.064747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.191513 Printed all double excitations greater than 0.057642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8333 % Double Excitation Contribution : 8.1667 % ||T1||/||T2|| : 3.3533 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 | 31 | | 0.759278 | | 1 2 | 2 1 | 32 | | -0.304964 | | 1 2 | 3 1 | 33 | | 0.410289 | | 1 2 | 4 1 | 34 | | -0.231475 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.065915 | | 1 1 2 1 | 19 13 1 2 | 49 41 | 2609 | -0.073601 | | 1 1 2 1 | 21 13 1 2 | 51 41 | 2611 | -0.063533 | | 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.071020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.191659 Printed all double excitations greater than 0.057155 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= 0.354179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269814 7.342013 2 0.354201 9.638300 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.172573858572292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6801 % Double Excitation Contribution : 8.3199 % ||T1||/||T2|| : 3.3195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.818761 | | 2 1 | 2 2 | 17 | | -0.461558 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.080597 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.059554 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.065402 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.095299 | | 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | -0.064517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.191499 Printed all double excitations greater than 0.057688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8185 % Double Excitation Contribution : 8.1815 % ||T1||/||T2|| : 3.3500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.473404 | | 2 1 | 2 2 | 17 | | 0.793146 | | 2 1 | 4 2 | 19 | | -0.238685 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.085105 | | 2 1 1 1 | 8 23 1 1 | 8 23 | 1416 | -0.060236 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.059726 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.075150 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.063969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.191644 Printed all double excitations greater than 0.057207 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269851 7.343027 Converged root to diff. -0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.256923570084169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9072 % Double Excitation Contribution : 8.0928 % ||T1||/||T2|| : 3.3700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.819895 | | 2 1 | 2 2 | 17 | | -0.461915 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.078235 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.058013 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.063617 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.093760 | | 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | -0.064170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.191737 Printed all double excitations greater than 0.056896 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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= 0.392183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2680075796 7.2928572192 2 0.3522587214 9.5854474086 3 0.3926206468 10.6837512688 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.258767285734265 @@ 2 2 -106.174516143944174 @@ 2 3 -106.134154218517963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2366 % Double Excitation Contribution (+/-): 0.6011 % / 2.1623 % ||T1||/||T2|| : 5.9319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.830864 | | 2 1 | 2 2 | 17 | | -0.489504 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.041132 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.033298 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.048707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197217 Printed all double excitations greater than 0.033247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2129 % Double Excitation Contribution (+/-): 0.6351 % / 2.1520 % ||T1||/||T2|| : 5.9059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.505985 | | 2 1 | 2 2 | 17 | | 0.801521 | | 2 1 | 4 2 | 19 | | -0.257601 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.043545 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.037404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197193 Printed all double excitations greater than 0.033389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4633 % Double Excitation Contribution (+/-): 0.6266 % / 1.9101 % ||T1||/||T2|| : 6.1985 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 | 31 | | 0.759692 | | 1 2 | 2 1 | 32 | | -0.329923 | | 1 2 | 3 1 | 33 | | 0.421227 | | 1 2 | 4 1 | 34 | | -0.266194 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 19 13 1 2 | 49 41 | (-) 2609 | 0.034286 | | 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | 0.034583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197447 Printed all double excitations greater than 0.031854 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= 0.392621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268011 7.292961 2 0.352262 9.585549 3 0.392624 10.683841 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.134150923537121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2366 % Double Excitation Contribution (+/-): 0.6011 % / 2.1623 % ||T1||/||T2|| : 5.9319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.830861 | | 2 1 | 2 2 | 17 | | -0.489509 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.041132 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.033298 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.048707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197217 Printed all double excitations greater than 0.033247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2129 % Double Excitation Contribution (+/-): 0.6351 % / 2.1520 % ||T1||/||T2|| : 5.9059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.505991 | | 2 1 | 2 2 | 17 | | 0.801517 | | 2 1 | 4 2 | 19 | | -0.257600 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.043545 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.037404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197193 Printed all double excitations greater than 0.033389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4633 % Double Excitation Contribution (+/-): 0.6266 % / 1.9101 % ||T1||/||T2|| : 6.1985 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 | 31 | | 0.759692 | | 1 2 | 2 1 | 32 | | -0.329923 | | 1 2 | 3 1 | 33 | | 0.421227 | | 1 2 | 4 1 | 34 | | -0.266194 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 19 13 1 2 | 49 41 | (-) 2609 | 0.034286 | | 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | 0.034583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197447 Printed all double excitations greater than 0.031854 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= 0.352262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268013 7.293000 2 0.352270 9.585753 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.174504896114243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2773 % Double Excitation Contribution (+/-): 0.5933 % / 2.1294 % ||T1||/||T2|| : 5.9773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.831010 | | 2 1 | 2 2 | 17 | | -0.489659 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.040456 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.048288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.033001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2525 % Double Excitation Contribution (+/-): 0.6266 % / 2.1210 % ||T1||/||T2|| : 5.9495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.506246 | | 2 1 | 2 2 | 17 | | 0.801601 | | 2 1 | 4 2 | 19 | | -0.257592 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.043218 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.036899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197233 Printed all double excitations greater than 0.033151 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268016 7.293079 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.258759128804186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3548 % Double Excitation Contribution (+/-): 0.5784 % / 2.0667 % ||T1||/||T2|| : 6.0667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.831427 | | 2 1 | 2 2 | 17 | | -0.489722 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.039174 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.047475 | | 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | 0.032597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.197337 Printed all double excitations greater than 0.032528 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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= 0.399064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2697912542 7.3413934734 2 0.3541781541 9.6376778310 3 0.3978379256 10.8257206481 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.256983611160905 @@ 3 2 -106.172596711179111 @@ 3 3 -106.128936939670126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5467 % Double Excitation Contribution : 8.4533 % ||T1||/||T2|| : 3.2908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.818140 | | 3 1 | 2 2 | 17 | | -0.461244 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.081999 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.060466 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.066448 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.096192 | | 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | -0.064707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.191360 Printed all double excitations greater than 0.058149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6934 % Double Excitation Contribution : 8.3066 % ||T1||/||T2|| : 3.3224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.472980 | | 3 1 | 2 2 | 17 | | 0.792641 | | 3 1 | 4 2 | 19 | | -0.238614 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.085783 | | 3 1 1 1 | 8 23 1 1 | 8 23 | 1416 | -0.060391 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.060328 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.076233 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.064747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.191513 Printed all double excitations greater than 0.057642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8333 % Double Excitation Contribution : 8.1667 % ||T1||/||T2|| : 3.3533 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 | 37 | | 0.759278 | | 1 3 | 2 1 | 38 | | -0.304964 | | 1 3 | 3 1 | 39 | | 0.410289 | | 1 3 | 4 1 | 40 | | -0.231475 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.065915 | | 1 1 3 1 | 17 21 1 2 | 53 49 | 3125 | -0.073601 | | 1 1 3 1 | 19 21 1 2 | 55 49 | 3127 | -0.063533 | | 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.071020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.191659 Printed all double excitations greater than 0.057155 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= 0.397838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269792 7.341417 2 0.354179 9.637689 3 0.397838 10.825726 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 -106.128936747187311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5467 % Double Excitation Contribution : 8.4533 % ||T1||/||T2|| : 3.2909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.818139 | | 3 1 | 2 2 | 17 | | -0.461245 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.081999 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.060466 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.066448 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.096192 | | 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | -0.064707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.191360 Printed all double excitations greater than 0.058149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6934 % Double Excitation Contribution : 8.3066 % ||T1||/||T2|| : 3.3224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.472980 | | 3 1 | 2 2 | 17 | | 0.792641 | | 3 1 | 4 2 | 19 | | -0.238614 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.085783 | | 3 1 1 1 | 8 23 1 1 | 8 23 | 1416 | -0.060391 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.060328 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.076233 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.064747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.191513 Printed all double excitations greater than 0.057642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8333 % Double Excitation Contribution : 8.1667 % ||T1||/||T2|| : 3.3533 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 | 37 | | 0.759278 | | 1 3 | 2 1 | 38 | | -0.304964 | | 1 3 | 3 1 | 39 | | 0.410289 | | 1 3 | 4 1 | 40 | | -0.231475 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.065915 | | 1 1 3 1 | 17 21 1 2 | 53 49 | 3125 | -0.073601 | | 1 1 3 1 | 19 21 1 2 | 55 49 | 3127 | -0.063533 | | 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.071020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.191659 Printed all double excitations greater than 0.057155 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= 0.354179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269814 7.342013 2 0.354201 9.638300 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.172573858572292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6801 % Double Excitation Contribution : 8.3199 % ||T1||/||T2|| : 3.3195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.818761 | | 3 1 | 2 2 | 17 | | -0.461558 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.080597 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.059554 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.065402 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.095299 | | 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | -0.064517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.191499 Printed all double excitations greater than 0.057688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8185 % Double Excitation Contribution : 8.1815 % ||T1||/||T2|| : 3.3500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.473404 | | 3 1 | 2 2 | 17 | | 0.793146 | | 3 1 | 4 2 | 19 | | -0.238685 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.085105 | | 3 1 1 1 | 8 23 1 1 | 8 23 | 1416 | -0.060236 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.059726 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.075150 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.063969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.191644 Printed all double excitations greater than 0.057207 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269851 7.343027 Converged root to diff. -0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.256923570084169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9072 % Double Excitation Contribution : 8.0928 % ||T1||/||T2|| : 3.3700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.819895 | | 3 1 | 2 2 | 17 | | -0.461915 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.078235 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.058013 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.063617 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.093760 | | 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | -0.064170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.191737 Printed all double excitations greater than 0.056896 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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= 0.392183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2680075796 7.2928572192 2 0.3522587214 9.5854474086 3 0.3926206468 10.6837512688 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.258767285734265 @@ 3 2 -106.174516143944160 @@ 3 3 -106.134154218517978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2366 % Double Excitation Contribution (+/-): 0.6011 % / 2.1623 % ||T1||/||T2|| : 5.9319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.830864 | | 3 1 | 2 2 | 17 | | -0.489504 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.041132 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.033298 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.048707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197217 Printed all double excitations greater than 0.033247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2129 % Double Excitation Contribution (+/-): 0.6351 % / 2.1520 % ||T1||/||T2|| : 5.9059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.505985 | | 3 1 | 2 2 | 17 | | 0.801521 | | 3 1 | 4 2 | 19 | | -0.257601 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.043545 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.037404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197193 Printed all double excitations greater than 0.033389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4633 % Double Excitation Contribution (+/-): 0.6266 % / 1.9101 % ||T1||/||T2|| : 6.1985 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 | 37 | | 0.759692 | | 1 3 | 2 1 | 38 | | -0.329923 | | 1 3 | 3 1 | 39 | | 0.421227 | | 1 3 | 4 1 | 40 | | -0.266194 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 21 1 2 | 53 49 | (-) 3125 | 0.034286 | | 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | 0.034583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197447 Printed all double excitations greater than 0.031854 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= 0.392621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268011 7.292961 2 0.352262 9.585549 3 0.392624 10.683841 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.134150923537135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2366 % Double Excitation Contribution (+/-): 0.6011 % / 2.1623 % ||T1||/||T2|| : 5.9319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.830861 | | 3 1 | 2 2 | 17 | | -0.489509 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.041132 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.033298 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.048707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197217 Printed all double excitations greater than 0.033247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2129 % Double Excitation Contribution (+/-): 0.6351 % / 2.1520 % ||T1||/||T2|| : 5.9059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.505991 | | 3 1 | 2 2 | 17 | | 0.801517 | | 3 1 | 4 2 | 19 | | -0.257600 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.043545 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.037404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197193 Printed all double excitations greater than 0.033389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4633 % Double Excitation Contribution (+/-): 0.6266 % / 1.9101 % ||T1||/||T2|| : 6.1985 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 | 37 | | 0.759692 | | 1 3 | 2 1 | 38 | | -0.329923 | | 1 3 | 3 1 | 39 | | 0.421227 | | 1 3 | 4 1 | 40 | | -0.266194 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 21 1 2 | 53 49 | (-) 3125 | 0.034286 | | 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | 0.034583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197447 Printed all double excitations greater than 0.031854 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= 0.352262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268013 7.293000 2 0.352270 9.585753 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.174504896114243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2773 % Double Excitation Contribution (+/-): 0.5933 % / 2.1294 % ||T1||/||T2|| : 5.9773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.831010 | | 3 1 | 2 2 | 17 | | -0.489659 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.040456 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.048288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.033001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2525 % Double Excitation Contribution (+/-): 0.6266 % / 2.1210 % ||T1||/||T2|| : 5.9495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.506246 | | 3 1 | 2 2 | 17 | | 0.801601 | | 3 1 | 4 2 | 19 | | -0.257592 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.043218 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.036899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197233 Printed all double excitations greater than 0.033151 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268016 7.293079 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.258759128804186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3548 % Double Excitation Contribution (+/-): 0.5784 % / 2.0667 % ||T1||/||T2|| : 6.0667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.831427 | | 3 1 | 2 2 | 17 | | -0.489722 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.039174 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.047475 | | 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | 0.032597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.197337 Printed all double excitations greater than 0.032528 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 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= 0.475097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4074937954 11.0884702285 2 0.4714859284 12.8297847479 3 0.4731971678 12.8763499410 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.119281069967514 @@ 4 2 -106.055288936896233 @@ 4 3 -106.053577697482822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6374 % Double Excitation Contribution : 8.3626 % ||T1||/||T2|| : 3.3103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.950593 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.074081 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.107327 | | 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.074178 | | 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.058101 | | 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | -0.064674 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.091159 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.067180 | | 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.058101 | | 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | -0.064674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.191455 Printed all double excitations greater than 0.057836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7996 % Double Excitation Contribution : 8.2004 % ||T1||/||T2|| : 3.3458 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 | 28 | | 0.580884 | | 2 3 | 2 1 | 29 | | -0.322181 | | 3 2 | 1 1 | 13 | | 0.580884 | | 3 2 | 2 1 | 14 | | -0.322181 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.060006 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.060006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.191624 Printed all double excitations greater than 0.057273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9278 % Double Excitation Contribution : 8.0722 % ||T1||/||T2|| : 3.3746 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 | 28 | | 0.584259 | | 2 3 | 2 1 | 29 | | -0.317917 | | 3 2 | 1 1 | 13 | | -0.584259 | | 3 2 | 2 1 | 14 | | 0.317917 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.060368 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.060368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.191758 Printed all double excitations greater than 0.056823 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= 0.473197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407496 11.088537 2 0.471492 12.829946 3 0.473202 12.876483 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.053572806513259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6426 % Double Excitation Contribution : 8.3574 % ||T1||/||T2|| : 3.3114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.950624 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.074042 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.107287 | | 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.074167 | | 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.058079 | | 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | -0.064655 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.091104 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.067145 | | 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.058079 | | 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | -0.064655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.191460 Printed all double excitations greater than 0.057819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8058 % Double Excitation Contribution : 8.1942 % ||T1||/||T2|| : 3.3472 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 | 28 | | 0.580917 | | 2 3 | 2 1 | 29 | | -0.322166 | | 3 2 | 1 1 | 13 | | 0.580917 | | 3 2 | 2 1 | 14 | | -0.322166 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.059975 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.059975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.191631 Printed all double excitations greater than 0.057251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9340 % Double Excitation Contribution : 8.0660 % ||T1||/||T2|| : 3.3760 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 | 28 | | 0.584286 | | 2 3 | 2 1 | 29 | | -0.317921 | | 3 2 | 1 1 | 13 | | -0.584286 | | 3 2 | 2 1 | 14 | | 0.317921 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.060337 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.060337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.191764 Printed all double excitations greater than 0.056802 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= 0.471492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407496 11.088536 2 0.471494 12.829994 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.055281248184457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6426 % Double Excitation Contribution : 8.3574 % ||T1||/||T2|| : 3.3114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.950624 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.074042 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.107287 | | 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.074167 | | 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.058079 | | 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | -0.064655 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.091104 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.067145 | | 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.058079 | | 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | -0.064655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.191460 Printed all double excitations greater than 0.057819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8119 % Double Excitation Contribution : 8.1881 % ||T1||/||T2|| : 3.3486 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 | 28 | | 0.580951 | | 2 3 | 2 1 | 29 | | -0.322149 | | 3 2 | 1 1 | 13 | | 0.580951 | | 3 2 | 2 1 | 14 | | -0.322149 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.059945 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.059945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.191637 Printed all double excitations greater than 0.057230 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.407496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407512 11.088979 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.119262386178718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8209 % Double Excitation Contribution : 8.1791 % ||T1||/||T2|| : 3.3506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.951551 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.072537 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.105954 | | 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.073872 | | 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.057204 | | 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | -0.064060 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.089041 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.065797 | | 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.057204 | | 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | -0.064060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.191646 Printed all double excitations greater than 0.057198 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 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= 0.474694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4079003227 11.0995324006 2 0.4686404812 12.7523561900 3 0.4728412408 12.8666646735 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.118874542607116 @@ 4 2 -106.058134384127243 @@ 4 3 -106.053933624527005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1268 % Double Excitation Contribution (+/-): 0.6657 % / 2.2075 % ||T1||/||T2|| : 5.8142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.978798 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.038101 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.055096 | | 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | 0.038056 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.046770 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.034388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197106 Printed all double excitations greater than 0.033901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8532 % Double Excitation Contribution (+/-): 1.0902 % / 2.0567 % ||T1||/||T2|| : 5.5478 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 | 28 | | 0.582971 | | 2 3 | 2 1 | 29 | | -0.345818 | | 3 2 | 1 1 | 13 | | 0.582971 | | 3 2 | 2 1 | 14 | | -0.345818 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007353 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007444 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007444 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007353 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.027285 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.028317 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.019030 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.019907 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011409 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.019255 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.010394 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008179 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.008114 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.013738 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.011494 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.022067 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.023280 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.008721 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.009409 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.027906 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.030025 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | 0.013817 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | -0.015334 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.016060 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.017883 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008854 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010818 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.007595 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012321 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.017863 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.011586 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.013776 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.016937 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020054 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008749 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009868 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012764 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.015205 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.007193 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.008393 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | 0.014322 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | -0.015650 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | -0.009433 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | 0.010340 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | 0.012472 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | -0.013618 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.013742 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.015055 | | 3 1 2 1 | 7 28 1 1 | 19 28 | (+) 5249 | -0.008364 | | 3 1 2 1 | 7 28 1 1 | 19 28 | (-) 5249 | 0.009417 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.008743 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.009758 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009238 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008566 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.011683 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007970 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.009205 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007949 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007949 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009335 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.020312 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.015729 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.023733 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.010949 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.027285 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.028317 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.019030 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.019907 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.022067 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.023280 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.008721 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.009409 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.027906 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.030025 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | 0.013817 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.015334 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.016060 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.017883 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008854 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010818 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.020312 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.015729 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.023733 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.011409 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019255 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.010394 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.014322 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.015650 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | -0.009433 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.010340 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | 0.012472 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | -0.013618 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.013742 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.015055 | | 4 2 1 2 | 1 3 2 1 | 7 59 | (+) 6539 | -0.008364 | | 4 2 1 2 | 1 3 2 1 | 7 59 | (-) 6539 | 0.009417 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.008743 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.009758 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.010949 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.008114 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.013738 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011494 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.007595 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008179 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.017863 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.013776 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020054 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.009868 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015205 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.008393 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009335 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012321 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009238 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.011683 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.009205 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.011586 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.016937 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008566 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.008749 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.012764 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007970 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.007193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.196828 Printed all double excitations greater than 0.007096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7422 % Double Excitation Contribution (+/-): 1.1301 % / 2.1277 % ||T1||/||T2|| : 5.4494 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 | 28 | | 0.597906 | | 2 3 | 2 1 | 29 | | -0.328067 | | 3 2 | 1 1 | 13 | | -0.597906 | | 3 2 | 2 1 | 14 | | 0.328067 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007574 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007574 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007574 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007574 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.028135 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.029125 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.019626 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.020483 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011756 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.019805 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.010685 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.008486 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.008095 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.013439 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.011048 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.022737 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.023926 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.009018 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.009660 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.028738 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.030896 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | -0.014218 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | 0.015749 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.016498 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.018365 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009092 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011107 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.007786 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013085 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.018458 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.012198 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.014221 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.017769 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.020604 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.009221 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010148 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.013335 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.015546 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.007498 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.008585 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.013732 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.014895 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | 0.009022 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.009825 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | -0.011974 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | 0.012977 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.013065 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.014312 | | 3 1 2 1 | 7 28 1 1 | 19 28 | (+) 5249 | 0.008025 | | 3 1 2 1 | 7 28 1 1 | 19 28 | (-) 5249 | -0.008985 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.008295 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.009265 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.008982 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008667 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.011202 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.008029 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008641 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.008172 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.008172 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.010260 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.021295 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.016325 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.024526 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.011454 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.028135 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.029125 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.019626 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.020483 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.022737 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.023926 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.009018 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.009660 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.028738 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.030896 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | 0.014218 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.015749 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.016498 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.018365 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009092 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011107 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.021295 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.016325 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024526 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.011756 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019805 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.010685 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.013732 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.014895 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | -0.009022 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.009825 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | 0.011974 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | -0.012977 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.013065 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.014312 | | 4 2 1 2 | 1 3 2 1 | 7 59 | (+) 6539 | -0.008025 | | 4 2 1 2 | 1 3 2 1 | 7 59 | (-) 6539 | 0.008985 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.008295 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.009265 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.011454 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.008095 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.013439 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011048 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.007786 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008486 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.018458 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.014221 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020604 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.010148 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015546 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.008585 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010260 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013085 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.008982 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.011202 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008641 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.012198 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017769 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008667 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.009221 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.013335 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008029 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.007498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196715 Printed all double excitations greater than 0.007220 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= 0.472841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407884 11.099083 2 0.468624 12.751919 3 0.472825 12.866221 Converged root to diff. 0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.053949911694062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1268 % Double Excitation Contribution (+/-): 0.6657 % / 2.2075 % ||T1||/||T2|| : 5.8142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.978798 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.038101 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.055096 | | 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | 0.038056 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.046770 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.034388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197106 Printed all double excitations greater than 0.033901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8532 % Double Excitation Contribution (+/-): 1.0902 % / 2.0567 % ||T1||/||T2|| : 5.5478 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 | 28 | | 0.582971 | | 2 3 | 2 1 | 29 | | -0.345818 | | 3 2 | 1 1 | 13 | | 0.582971 | | 3 2 | 2 1 | 14 | | -0.345818 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007353 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007444 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007444 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007353 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.027285 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.028317 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.019030 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.019907 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011409 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.019255 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.010394 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008179 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.008114 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.013738 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.011494 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.022067 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.023280 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.008721 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.009409 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.027906 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.030025 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | 0.013817 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | -0.015334 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.016060 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.017883 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008854 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010818 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.007595 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012321 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.017863 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.011586 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.013776 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.016937 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020054 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008749 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009868 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012764 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.015205 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.007193 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.008393 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | 0.014322 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | -0.015650 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | -0.009433 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | 0.010340 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | 0.012472 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | -0.013618 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.013742 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.015055 | | 3 1 2 1 | 7 28 1 1 | 19 28 | (+) 5249 | -0.008364 | | 3 1 2 1 | 7 28 1 1 | 19 28 | (-) 5249 | 0.009417 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.008743 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.009758 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009238 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008566 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.011683 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007970 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.009205 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007949 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007949 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009335 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.020312 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.015729 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.023733 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.010949 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.027285 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.028317 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.019030 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.019907 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.022067 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.023280 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.008721 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.009409 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.027906 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.030025 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | 0.013817 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.015334 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.016060 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.017883 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008854 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010818 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.020312 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.015729 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.023733 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.011409 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019255 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.010394 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.014322 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.015650 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | -0.009433 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.010340 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | 0.012472 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | -0.013618 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.013742 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.015055 | | 4 2 1 2 | 1 3 2 1 | 7 59 | (+) 6539 | -0.008364 | | 4 2 1 2 | 1 3 2 1 | 7 59 | (-) 6539 | 0.009417 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.008743 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.009758 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.010949 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.008114 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.013738 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011494 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.007595 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008179 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.017863 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.013776 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020054 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.009868 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015205 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.008393 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009335 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012321 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009238 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.011683 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.009205 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.011586 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.016937 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008566 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.008749 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.012764 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007970 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.007193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.196828 Printed all double excitations greater than 0.007096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7422 % Double Excitation Contribution (+/-): 1.1301 % / 2.1277 % ||T1||/||T2|| : 5.4494 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 | 28 | | 0.597906 | | 2 3 | 2 1 | 29 | | -0.328067 | | 3 2 | 1 1 | 13 | | -0.597906 | | 3 2 | 2 1 | 14 | | 0.328067 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007574 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007574 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007574 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007574 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.028135 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.029125 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.019626 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.020483 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011756 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.019805 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.010685 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.008486 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.008095 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.013439 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.011048 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.022737 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.023926 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.009018 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.009660 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.028738 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.030896 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | -0.014218 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | 0.015749 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.016498 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.018365 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009092 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011107 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.007786 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013085 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.018458 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.012198 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.014221 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.017769 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.020604 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.009221 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010148 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.013335 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.015546 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.007498 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.008585 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.013732 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.014895 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | 0.009022 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.009825 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | -0.011974 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | 0.012977 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.013065 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.014312 | | 3 1 2 1 | 7 28 1 1 | 19 28 | (+) 5249 | 0.008025 | | 3 1 2 1 | 7 28 1 1 | 19 28 | (-) 5249 | -0.008985 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.008295 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.009265 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.008982 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008667 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.011202 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.008029 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008641 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.008172 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.008172 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.010260 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.021295 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.016325 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.024526 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.011454 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.028135 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.029125 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.019626 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.020483 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.022737 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.023926 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.009018 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.009660 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.028738 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.030896 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | 0.014218 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.015749 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.016498 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.018365 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009092 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011107 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.021295 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.016325 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024526 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.011756 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019805 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.010685 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.013732 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.014895 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | -0.009022 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.009825 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | 0.011974 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | -0.012977 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.013065 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.014312 | | 4 2 1 2 | 1 3 2 1 | 7 59 | (+) 6539 | -0.008025 | | 4 2 1 2 | 1 3 2 1 | 7 59 | (-) 6539 | 0.008985 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.008295 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.009265 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.011454 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.008095 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.013439 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011048 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.007786 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008486 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.018458 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.014221 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020604 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.010148 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015546 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.008585 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010260 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013085 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.008982 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.011202 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008641 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.012198 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017769 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008667 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.009221 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.013335 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008029 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.007498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196715 Printed all double excitations greater than 0.007220 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= 0.468624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407909 11.099769 2 0.468663 12.752967 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.058111951693959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1328 % Double Excitation Contribution (+/-): 0.6643 % / 2.2028 % ||T1||/||T2|| : 5.8205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.978832 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.038034 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.055028 | | 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | 0.038040 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.046677 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.034327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.197112 Printed all double excitations greater than 0.033865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8623 % Double Excitation Contribution (+/-): 1.0864 % / 2.0513 % ||T1||/||T2|| : 5.5561 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 | 28 | | 0.583017 | | 2 3 | 2 1 | 29 | | -0.345819 | | 3 2 | 1 1 | 13 | | 0.583017 | | 3 2 | 2 1 | 14 | | -0.345819 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007352 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007443 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007443 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007352 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.027205 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.028237 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.018979 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.019856 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011403 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.019248 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.010392 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008159 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.008106 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.013728 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.011491 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.022011 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.023225 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.008709 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.009396 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.027854 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.029973 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | 0.013793 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | -0.015310 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.016050 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.017872 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008850 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010814 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.007594 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012294 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.017829 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.011566 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.013755 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.016913 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020030 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008743 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009862 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012756 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.015197 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.007190 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.008391 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | 0.014292 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | -0.015617 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | -0.009416 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | 0.010321 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | 0.012449 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | -0.013592 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.013723 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.015035 | | 3 1 2 1 | 7 28 1 1 | 19 28 | (+) 5249 | -0.008353 | | 3 1 2 1 | 7 28 1 1 | 19 28 | (-) 5249 | 0.009405 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.008739 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.009753 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009225 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008556 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.011673 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007965 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.009202 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007945 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007945 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009316 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.020281 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.015709 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.023706 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.010935 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.027205 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.028237 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.018979 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.019856 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.022011 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.023225 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.008709 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.009396 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.027854 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.029973 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | 0.013793 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.015310 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.016050 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.017872 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008850 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010814 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.020281 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.015709 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.023706 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.011403 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019248 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.010392 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.014292 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.015617 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | -0.009416 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.010321 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | 0.012449 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | -0.013592 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.013723 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.015035 | | 4 2 1 2 | 1 3 2 1 | 7 59 | (+) 6539 | -0.008353 | | 4 2 1 2 | 1 3 2 1 | 7 59 | (-) 6539 | 0.009405 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.008739 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.009753 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.010935 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.008106 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.013728 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011491 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.007594 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008159 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.017829 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.013755 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020030 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.009862 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015197 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.008391 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009316 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012294 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009225 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.011673 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.009202 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.011566 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.016913 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008556 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.008743 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.012756 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007965 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.007190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.196837 Printed all double excitations greater than 0.007085 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.407909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407911 11.099818 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.118864044001086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1929 % Double Excitation Contribution (+/-): 0.6514 % / 2.1558 % ||T1||/||T2|| : 5.8842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.979131 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.037269 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.054365 | | 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | 0.037876 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.045626 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.033640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197173 Printed all double excitations greater than 0.033509 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.2563760510 Total MP2 energy: -106.5201228901 Total CC2 energy: -106.5245749955 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1723175 | 4.68900 | 37819.318 | 92.13 | | ^1A1 | 2 | 0.2465717 | 6.70956 | 54116.237 | 92.44 | | ^1A1 | 3 | 0.2945172 | 8.01422 | 64639.045 | 92.33 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1655500 | 4.50484 | 36334.023 | 98.02 | | ^3A1 | 2 | 0.2439977 | 6.63952 | 53551.313 | 97.39 | | ^3A1 | 3 | 0.2921717 | 7.95040 | 64124.265 | 97.14 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2406004 | 6.54707 | 52805.691 | 92.15 | | ^1B1 | 2 | 0.3238212 | 8.81162 | 71070.538 | 92.14 | | ^1B1 | 3 | 0.3745668 | 10.19248 | 82207.907 | 92.74 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2397699 | 6.52447 | 52623.406 | 97.33 | | ^3B1 | 2 | 0.3225691 | 8.77755 | 70795.740 | 97.31 | | ^3B1 | 3 | 0.3710575 | 10.09699 | 81437.715 | 97.67 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2406004 | 6.54707 | 52805.691 | 92.15 | | ^1B2 | 2 | 0.3238212 | 8.81162 | 71070.538 | 92.14 | | ^1B2 | 3 | 0.3745668 | 10.19248 | 82207.907 | 92.74 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2397699 | 6.52447 | 52623.406 | 97.33 | | ^3B2 | 2 | 0.3225691 | 8.77755 | 70795.740 | 97.31 | | ^3B2 | 3 | 0.3710575 | 10.09699 | 81437.715 | 97.67 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3798677 | 10.33673 | 83371.328 | 92.55 | | ^1A2 | 2 | 0.4409195 | 11.99803 | 96770.643 | 92.48 | | ^1A2 | 3 | 0.4422629 | 12.03458 | 97065.477 | 92.58 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3805840 | 10.35622 | 83528.532 | 97.37 | | ^3A2 | 2 | 0.4391805 | 11.95071 | 96388.974 | 97.09 | | ^3A2 | 3 | 0.4421137 | 12.03052 | 97032.731 | 96.99 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.3522575043 2 ^1A1 -106.2780032767 3 ^1A1 -106.2300578341 1 ^3A1 -106.3590250055 2 ^3A1 -106.2805772586 3 ^3A1 -106.2324033437 1 ^1B1 -106.2839745627 2 ^1B1 -106.2007537938 3 ^1B1 -106.1500082058 1 ^3B1 -106.2848051115 2 ^3B1 -106.2020058677 3 ^3B1 -106.1535174615 1 ^1B2 -106.2839745627 2 ^1B2 -106.2007537938 3 ^1B2 -106.1500082058 1 ^3B2 -106.2848051115 2 ^3B2 -106.2020058677 3 ^3B2 -106.1535174615 1 ^1A2 -106.1447072732 2 ^1A2 -106.0836555005 3 ^1A2 -106.0823121352 1 ^3A2 -106.1439909987 2 ^3A2 -106.0853945116 3 ^3A2 -106.0824613401 Total SCF energy: -106.2563760510 Total RSTAR energy: -106.5245749955 Total CCSD energy: -106.5187442538 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1993902 | 5.42568 | 43761.101 | 95.06 | | ^1A1 | 2 | 0.2776090 | 7.55413 | 60928.132 | 95.39 | | ^1A1 | 3 | 0.3289485 | 8.95114 | 72195.852 | 95.49 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1828670 | 4.97606 | 40134.657 | 98.70 | | ^3A1 | 2 | 0.2715907 | 7.39036 | 59607.262 | 98.53 | | ^3A1 | 3 | 0.3253993 | 8.85456 | 71416.885 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2699974 | 7.34700 | 59257.570 | 95.37 | | ^1B1 | 2 | 0.3545375 | 9.64746 | 77811.991 | 95.39 | | ^1B1 | 3 | 0.3990641 | 10.85909 | 87584.441 | 95.28 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2676943 | 7.28433 | 58752.116 | 98.52 | | ^3B1 | 2 | 0.3522469 | 9.58513 | 77309.264 | 98.50 | | ^3B1 | 3 | 0.3921835 | 10.67186 | 86074.325 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2699974 | 7.34700 | 59257.570 | 95.37 | | ^1B2 | 2 | 0.3545375 | 9.64746 | 77811.991 | 95.39 | | ^1B2 | 3 | 0.3990641 | 10.85909 | 87584.441 | 95.28 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2676943 | 7.28433 | 58752.116 | 98.52 | | ^3B2 | 2 | 0.3522469 | 9.58513 | 77309.264 | 98.50 | | ^3B2 | 3 | 0.3921835 | 10.67186 | 86074.325 | 98.60 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4077671 | 11.09591 | 89494.531 | 95.37 | | ^1A2 | 2 | 0.4734343 | 12.88280 | 103906.807 | 95.57 | | ^1A2 | 3 | 0.4750972 | 12.92805 | 104271.782 | 95.72 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4079802 | 11.10171 | 89541.312 | 98.46 | | ^3A2 | 2 | 0.4700027 | 12.78943 | 103153.678 | 98.52 | | ^3A2 | 3 | 0.4746944 | 12.91709 | 104183.369 | 98.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.3193540039 2 ^1A1 -106.2411352557 3 ^1A1 -106.1897957432 1 ^3A1 -106.3358772994 2 ^3A1 -106.2471535837 3 ^3A1 -106.1933449808 1 ^1B1 -106.2487468965 2 ^1B1 -106.1642067311 3 ^1B1 -106.1196801751 1 ^3B1 -106.2510499132 2 ^3B1 -106.1664973261 3 ^3B1 -106.1265607668 1 ^1B2 -106.2487468965 2 ^1B2 -106.1642067311 3 ^1B2 -106.1196801751 1 ^3B2 -106.2510499132 2 ^3B2 -106.1664973261 3 ^3B2 -106.1265607668 1 ^1A2 -106.1109771619 2 ^1A2 -106.0453100005 3 ^1A2 -106.0436470529 1 ^3A2 -106.1107640121 2 ^3A2 -106.0487415081 3 ^3A2 -106.0440498912 Total SCF energy: -106.2563760510 Total RSTAR energy: -106.5187442538 Total CC3 energy: -106.5267748653 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1974424 | 5.37268 | 43333.593 | 91.18 | | ^1A1 | 2 | 0.2768285 | 7.53289 | 60756.832 | 92.01 | | ^1A1 | 3 | 0.3283381 | 8.93453 | 72061.884 | 92.07 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1853494 | 5.04361 | 40679.483 | 97.95 | | ^3A1 | 2 | 0.2723015 | 7.40970 | 59763.263 | 97.36 | | ^3A1 | 3 | 0.3254163 | 8.85503 | 71420.623 | 97.14 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2698513 | 7.34303 | 59225.513 | 91.91 | | ^1B1 | 2 | 0.3542010 | 9.63830 | 77738.135 | 91.82 | | ^1B1 | 3 | 0.3978381 | 10.82573 | 87315.374 | 91.83 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2680157 | 7.29308 | 58822.654 | 97.35 | | ^3B1 | 2 | 0.3522700 | 9.58575 | 77314.321 | 97.25 | | ^3B1 | 3 | 0.3926239 | 10.68384 | 86170.994 | 97.46 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2698513 | 7.34303 | 59225.513 | 91.91 | | ^1B2 | 2 | 0.3542010 | 9.63830 | 77738.135 | 91.82 | | ^1B2 | 3 | 0.3978381 | 10.82573 | 87315.374 | 91.83 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2680157 | 7.29308 | 58822.654 | 97.35 | | ^3B2 | 2 | 0.3522700 | 9.58575 | 77314.321 | 97.25 | | ^3B2 | 3 | 0.3926239 | 10.68384 | 86170.994 | 97.46 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4075125 | 11.08898 | 89438.650 | 91.82 | | ^1A2 | 2 | 0.4714936 | 12.82999 | 103480.887 | 91.81 | | ^1A2 | 3 | 0.4732021 | 12.87648 | 103855.846 | 91.93 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4079108 | 11.09982 | 89526.076 | 97.19 | | ^3A2 | 2 | 0.4686629 | 12.75297 | 102859.619 | 96.86 | | ^3A2 | 3 | 0.4728250 | 12.86622 | 103773.081 | 96.74 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.3293324846 2 ^1A1 -106.2499463665 3 ^1A1 -106.1984367610 1 ^3A1 -106.3414255009 2 ^3A1 -106.2544733991 3 ^3A1 -106.2013585616 1 ^1B1 -106.2569235701 2 ^1B1 -106.1725738586 3 ^1B1 -106.1289367472 1 ^3B1 -106.2587591288 2 ^3B1 -106.1745048961 3 ^3B1 -106.1341509235 1 ^1B2 -106.2569235701 2 ^1B2 -106.1725738586 3 ^1B2 -106.1289367472 1 ^3B2 -106.2587591288 2 ^3B2 -106.1745048961 3 ^3B2 -106.1341509235 1 ^1A2 -106.1192623862 2 ^1A2 -106.0552812482 3 ^1A2 -106.0535728065 1 ^3A2 -106.1188640440 2 ^3A2 -106.0581119517 3 ^3A2 -106.0539499117 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 5966.240 732.143 Date and time (Linux) : Wed Oct 9 17:20:38 2019 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 39 minutes 28 seconds Total wall time used in DALTON: 12 minutes 12 seconds Date and time (Linux) : Wed Oct 9 17:20:38 2019 Host name : nazare066.cluster