************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 16:46:37 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.000 ******************************************************************* *********** 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 0.26969689 Isotope 1 3 : 0.00000000 0.00000000 -0.73030311 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 -0.7303031074 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.2696968926 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 : 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 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 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.434813 0.000000 1.000000 0.000000 IC 1.434813 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 352226.39 MHz ( 11.749008 cm-1) @ Nuclear repulsion energy : 27.000000000000 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 0.23636271 0.60077405 2.00396652 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 1.12 seconds Total CPU time used in HERMIT: 1.16 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 -26.412946 -3.312766 -1.172966 -0.311519 -0.173064 -0.105938 Huckel EWMO eigenvalues for symmetry : 2 -0.749063 -0.110937 Huckel EWMO eigenvalues for symmetry : 3 -0.749063 -0.110937 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:46:38 2019 Host name : nazare079.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.34 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -101.573783973 7.16D+00 -1.02D+02 4 1 1 0 Virial theorem: -V/T = 1.868424 @ MULPOP Li 0.43; F -0.43; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -103.616326863 2.29D+00 -2.04D+00 4 1 1 0 Virial theorem: -V/T = 1.965419 @ MULPOP Li -0.60; F 0.60; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -103.966399516 7.86D-01 -3.50D-01 4 1 1 0 Virial theorem: -V/T = 1.940879 @ MULPOP Li -0.56; F 0.56; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -104.051024392 3.46D-01 -8.46D-02 4 1 1 0 Virial theorem: -V/T = 1.948852 @ MULPOP Li -0.73; F 0.73; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -104.084211148 1.56D-01 -3.32D-02 4 1 1 0 Virial theorem: -V/T = 1.946536 @ MULPOP Li -0.70; F 0.70; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -104.092346576 4.59D-02 -8.14D-03 4 1 1 0 Virial theorem: -V/T = 1.946370 @ MULPOP Li -0.69; F 0.69; ----------------------------------------------------------------------------- @ 7 -104.093030478 1.21D-02 -6.84D-04 4 1 1 0 Virial theorem: -V/T = 1.946580 @ MULPOP Li -0.70; F 0.70; ----------------------------------------------------------------------------- @ 8 -104.093082581 3.73D-03 -5.21D-05 4 1 1 0 Virial theorem: -V/T = 1.946418 @ MULPOP Li -0.71; F 0.71; ----------------------------------------------------------------------------- @ 9 -104.093085857 5.23D-04 -3.28D-06 4 1 1 0 Virial theorem: -V/T = 1.946441 @ MULPOP Li -0.71; F 0.71; ----------------------------------------------------------------------------- @ 10 -104.093085927 1.23D-04 -6.97D-08 4 1 1 0 Virial theorem: -V/T = 1.946434 @ MULPOP Li -0.71; F 0.71; ----------------------------------------------------------------------------- @ 11 -104.093085929 3.99D-05 -2.41D-09 4 1 1 0 Virial theorem: -V/T = 1.946434 @ MULPOP Li -0.71; F 0.71; ----------------------------------------------------------------------------- @ 12 -104.093085930 4.42D-06 -2.17D-10 4 1 1 0 Virial theorem: -V/T = 1.946433 @ MULPOP Li -0.71; F 0.71; ----------------------------------------------------------------------------- @ 13 -104.093085930 7.62D-07 -6.76D-12 4 1 1 0 @ *** DIIS converged in 13 iterations ! @ Converged SCF energy, gradient: -104.093085929687 7.62D-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 -27.01753200 -4.24823188 -1.71975609 -0.24925478 0.01800074 0.07179659 0.12697621 0.20597681 0.22687382 0.27602918 0.44065113 0.50358156 0.63569439 0.66797565 0.75921376 0.76734464 0.91183113 1.38452197 1.49497786 2.16018361 2.40446334 2.95106321 3.65790677 4.64727465 2 B1 -1.38199238 0.03575873 0.13319844 0.22202270 0.43581428 0.62279430 0.74827964 0.77649729 1.10954248 1.56421402 2.94054806 4.19320344 6.64212212 6.83530646 8.62764815 9.21189132 3 B2 -1.38199238 0.03575873 0.13319844 0.22202270 0.43581428 0.62279430 0.74827964 0.77649729 1.10954248 1.56421402 2.94054806 4.19320344 6.64212212 6.83530646 8.62764815 9.21189132 4 A2 0.22687382 0.63569439 0.76734464 2.16018361 6.63198426 8.44202049 E(LUMO) : 0.01800074 au (symmetry 1) - E(HOMO) : -0.24925478 au (symmetry 1) ------------------------------------------ gap : 0.26725552 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.587 0.087 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -104.093085929687 @ Nuclear repulsion: 27.000000000000 @ Electronic energy: -131.093085929687 @ Final gradient norm: 0.000000762106 Date and time (Linux) : Wed Oct 9 16:46:38 2019 Host name : nazare079.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 -0.0017 -1.8066 0.2360 0.2389 -0.0629 -0.3070 0.4324 2 Li :s 0.0036 -5.0995 -0.3900 1.0997 -0.6426 -1.9580 2.2137 3 Li :s -0.0054 2.1478 0.1631 -0.8371 1.3076 4.8767 -3.3836 4 Li :s -0.0023 2.6585 0.2031 -0.7460 1.7204 3.7019 -2.9107 5 Li :pz -0.0074 -0.3025 -0.2265 2.6555 1.2401 2.8606 -2.6560 6 Li :pz 0.0044 0.1657 0.1122 -1.3501 -0.6710 -0.7593 3.1408 7 Li :pz 0.0027 0.1139 0.0886 -1.0259 0.3557 -2.0332 -0.0349 8 Li :dxx 0.0002 0.1104 0.0105 -0.0795 -0.1531 -0.5355 0.2719 9 Li :dyy 0.0002 0.1104 0.0105 -0.0795 -0.1531 -0.5355 0.2719 10 Li :dzz -0.0004 0.0857 -0.0026 0.0325 -0.2046 -0.6463 0.2172 11 Li :dxx 0.0005 0.0754 0.0043 -0.0434 -0.3173 -0.8076 0.5544 12 Li :dyy 0.0005 0.0754 0.0043 -0.0434 -0.3173 -0.8076 0.5544 13 Li :dzz 0.0004 0.0816 0.0094 -0.0652 -0.2172 -0.8493 0.8201 14 Li :fxxz -0.0000 0.0039 0.0060 -0.0384 -0.0085 -0.0819 -0.0321 15 Li :fyyz -0.0000 0.0039 0.0060 -0.0384 -0.0085 -0.0819 -0.0321 16 Li :fzzz -0.0002 0.0011 0.0040 -0.0267 -0.0214 -0.1417 -0.0051 17 F :s -0.9926 0.0397 -0.0299 0.0249 -0.0063 -0.0063 0.0148 18 F :s 0.0203 -0.4168 -0.9478 0.3551 -0.0430 0.0547 -0.0835 19 F :s -0.0099 -0.0122 -0.0136 0.0340 0.0328 0.0299 -0.0730 20 F :s 0.0033 0.2236 0.0614 -0.5751 -0.8623 -2.0841 1.4846 21 F :pz 0.0163 0.4709 -0.5506 -0.2321 -0.0927 -0.0947 -0.0745 22 F :pz -0.0097 -0.1054 0.0835 0.0866 0.0389 0.0930 -0.0982 23 F :pz -0.0040 -0.1283 0.1523 0.0270 0.3271 0.9778 -0.3411 24 F :dxx -0.0010 0.0078 -0.0069 -0.0010 0.0018 0.0021 -0.0100 25 F :dyy -0.0010 0.0078 -0.0069 -0.0010 0.0018 0.0021 -0.0100 26 F :dzz -0.0021 -0.0369 0.0128 0.0106 0.0051 0.0013 0.0031 27 F :dxx -0.0032 0.0129 -0.0171 0.0145 0.0266 0.0312 -0.0677 28 F :dyy -0.0032 0.0129 -0.0171 0.0145 0.0266 0.0312 -0.0677 29 F :dzz -0.0023 -0.0259 -0.0012 0.0242 0.0180 -0.0082 -0.0185 32 F :fzzz -0.0001 0.0115 -0.0038 -0.0084 -0.0003 0.0012 -0.0037 Orbital 8 9 10 11 12 13 14 1 Li :s 0.2024 -0.0000 -1.2197 0.0342 -1.2114 -0.0000 -2.1589 2 Li :s 1.8678 -0.0000 -7.2139 1.9673 -8.5609 -0.0000 -13.8521 3 Li :s -3.2746 0.0000 17.2386 6.7881 8.8088 0.0000 39.3315 4 Li :s -1.8550 0.0000 6.5995 0.1215 5.6760 0.0000 9.8708 5 Li :pz 2.1442 0.0000 2.8903 4.7465 5.9059 0.0000 14.2713 6 Li :pz -1.0037 -0.0000 0.0454 -2.6951 -5.2098 -0.0000 -6.4416 7 Li :pz -0.8667 -0.0000 -1.6770 -1.7455 -1.6123 -0.0000 -5.7226 8 Li :dxx 0.1702 -0.0978 -1.3822 -0.5229 -0.2857 -0.6228 -3.5366 9 Li :dyy 0.1702 0.0978 -1.3822 -0.5229 -0.2857 0.6228 -3.5366 10 Li :dzz 0.5860 0.0000 -1.8929 -1.4084 0.1419 -0.0000 -4.2115 11 Li :dxx 0.7512 0.5648 -2.0394 -1.3572 -0.7218 0.4275 -3.5577 12 Li :dyy 0.7512 -0.5648 -2.0394 -1.3572 -0.7218 -0.4275 -3.5577 13 Li :dzz -0.1328 -0.0000 -2.2448 -0.6651 -0.9414 -0.0000 -3.8051 14 Li :fxxz -0.0046 0.0312 -0.1646 0.0709 0.2365 -0.2423 -0.3893 15 Li :fyyz -0.0046 -0.0312 -0.1646 0.0709 0.2365 0.2423 -0.3893 16 Li :fzzz 0.0051 0.0000 -0.3653 -0.1977 0.3119 -0.0000 -0.8068 17 F :s -0.0099 -0.0000 -0.0472 0.0178 -0.1171 0.0000 -0.0535 18 F :s 0.0401 -0.0000 -0.2823 0.1174 -0.7192 0.0000 -0.0396 19 F :s -0.0678 0.0000 0.0253 0.1795 0.1820 -0.0000 0.1440 20 F :s 0.8735 -0.0000 -4.7388 -3.3855 -3.4602 -0.0000 -12.4594 21 F :pz -0.2361 0.0000 0.2545 -0.5186 0.0702 0.0000 -0.1955 22 F :pz 0.0179 0.0000 0.0991 -0.0407 0.2495 -0.0000 0.4172 23 F :pz -0.8639 -0.0000 2.7440 1.4288 0.3553 0.0000 6.5774 24 F :dxx -0.0020 0.0003 0.0067 0.0202 0.0203 -0.0114 0.0101 25 F :dyy -0.0020 -0.0003 0.0067 0.0202 0.0203 0.0114 0.0101 26 F :dzz -0.0092 0.0000 -0.0141 0.0030 0.0103 -0.0000 -0.0014 27 F :dxx -0.0519 0.0169 0.0577 0.1777 0.1600 -0.0241 0.1636 28 F :dyy -0.0519 -0.0169 0.0577 0.1777 0.1600 0.0241 0.1636 29 F :dzz -0.0473 0.0000 -0.0583 0.0771 0.0978 -0.0000 -0.0595 32 F :fzzz -0.0040 0.0000 0.0175 0.0042 0.0125 0.0000 0.0214 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -1.2559 -0.0648 0.5459 2.5648 -3.0908 -2.4212 -0.0000 2 Li :px 0.6561 0.3042 -2.2073 -1.1119 3.7564 2.1222 0.0000 3 Li :px 0.4816 -1.1078 0.9811 -1.0794 0.4744 0.6719 0.0000 4 Li :dxz -0.1121 0.0477 0.1012 0.4184 0.2009 -1.4992 -0.0000 5 Li :dxz 0.0304 -0.1115 -0.2481 -1.1538 -0.2368 0.8328 -0.0000 6 Li :fxxx 0.0226 -0.0210 0.0565 -0.0294 -0.2531 -0.0486 -0.2041 7 Li :fxyy 0.0226 -0.0210 0.0565 -0.0294 -0.2531 -0.0486 0.6122 8 Li :fxzz -0.0011 -0.0192 0.0624 -0.0514 -0.1795 -0.5533 -0.0000 9 F :px -1.0881 0.0885 0.1803 0.0055 0.3890 0.0824 0.0000 10 F :px -0.0052 -0.0122 0.0577 -0.0833 -0.0817 0.1448 -0.0000 11 F :px 0.4093 -0.0429 -0.1330 -0.4052 -0.0817 0.8284 0.0000 12 F :dxz 0.0342 -0.0031 -0.0049 -0.0061 -0.0086 -0.0251 -0.0000 13 F :dxz 0.0489 -0.0013 -0.0055 0.0197 0.0088 -0.1413 0.0000 14 F :fxxx 0.0037 0.0010 -0.0038 0.0055 0.0078 -0.0129 -0.0007 15 F :fxyy 0.0037 0.0010 -0.0038 0.0055 0.0078 -0.0129 0.0021 16 F :fxzz -0.0197 0.0027 -0.0029 -0.0009 0.0193 0.0152 0.0000 Orbital 8 9 10 11 1 Li :px -1.0542 10.0703 -24.1586 35.7806 2 Li :px 0.3923 -4.1547 13.6223 -18.7388 3 Li :px 0.4511 -4.1731 9.0057 -13.7353 4 Li :dxz 0.7522 1.0620 -3.1808 3.1370 5 Li :dxz -0.4339 -0.4699 0.6186 -0.5868 6 Li :fxxx 0.1885 -0.4717 0.1549 -0.5512 7 Li :fxyy 0.1885 -0.4717 0.1549 -0.5512 8 Li :fxzz -0.4721 -0.2911 -0.5081 -0.1100 9 F :px -0.0271 -0.4088 -0.1204 0.7228 10 F :px 0.0580 -0.9158 -0.3524 -1.1634 11 F :px 0.0319 -0.2946 6.4082 -7.1386 12 F :dxz -0.0015 -0.0064 0.0437 0.0280 13 F :dxz 0.0358 0.0360 0.1195 1.7122 14 F :fxxx -0.0023 0.0559 0.0223 0.0756 15 F :fxyy -0.0023 0.0559 0.0223 0.0756 16 F :fxzz -0.0072 0.0327 0.0617 -0.0380 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -1.2559 -0.0648 0.5459 2.5648 -3.0908 -2.4212 0.0000 2 Li :py 0.6561 0.3042 -2.2073 -1.1119 3.7564 2.1222 -0.0000 3 Li :py 0.4816 -1.1078 0.9811 -1.0794 0.4744 0.6719 -0.0000 4 Li :dyz -0.1121 0.0477 0.1012 0.4184 0.2009 -1.4992 0.0000 5 Li :dyz 0.0304 -0.1115 -0.2481 -1.1538 -0.2368 0.8328 0.0000 6 Li :fxxy 0.0226 -0.0210 0.0565 -0.0294 -0.2531 -0.0486 0.6122 7 Li :fyyy 0.0226 -0.0210 0.0565 -0.0294 -0.2531 -0.0486 -0.2041 8 Li :fyzz -0.0011 -0.0192 0.0624 -0.0514 -0.1795 -0.5533 0.0000 9 F :py -1.0881 0.0885 0.1803 0.0055 0.3890 0.0824 -0.0000 10 F :py -0.0052 -0.0122 0.0577 -0.0833 -0.0817 0.1448 0.0000 11 F :py 0.4093 -0.0429 -0.1330 -0.4052 -0.0817 0.8284 -0.0000 12 F :dyz 0.0342 -0.0031 -0.0049 -0.0061 -0.0086 -0.0251 0.0000 13 F :dyz 0.0489 -0.0013 -0.0055 0.0197 0.0088 -0.1413 0.0000 14 F :fxxy 0.0037 0.0010 -0.0038 0.0055 0.0078 -0.0129 0.0021 15 F :fyyy 0.0037 0.0010 -0.0038 0.0055 0.0078 -0.0129 -0.0007 16 F :fyzz -0.0197 0.0027 -0.0029 -0.0009 0.0193 0.0152 -0.0000 Orbital 8 9 10 11 1 Li :py -1.0542 10.0703 -24.1586 35.7806 2 Li :py 0.3923 -4.1547 13.6223 -18.7388 3 Li :py 0.4511 -4.1731 9.0057 -13.7353 4 Li :dyz 0.7522 1.0620 -3.1808 3.1370 5 Li :dyz -0.4339 -0.4699 0.6186 -0.5868 6 Li :fxxy 0.1885 -0.4717 0.1549 -0.5512 7 Li :fyyy 0.1885 -0.4717 0.1549 -0.5512 8 Li :fyzz -0.4721 -0.2911 -0.5081 -0.1100 9 F :py -0.0271 -0.4088 -0.1204 0.7228 10 F :py 0.0580 -0.9158 -0.3524 -1.1634 11 F :py 0.0319 -0.2946 6.4082 -7.1386 12 F :dyz -0.0015 -0.0064 0.0437 0.0280 13 F :dyz 0.0358 0.0360 0.1195 1.7122 14 F :fxxy -0.0023 0.0559 0.0223 0.0756 15 F :fyyy -0.0023 0.0559 0.0223 0.0756 16 F :fyzz -0.0072 0.0327 0.0617 -0.0380 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.1957 1.2456 -0.6968 -0.6978 0.0305 -0.2583 2 Li :dxy 1.1296 -0.8550 0.3980 0.3400 -0.0255 0.1220 3 Li :fxyz 0.0623 0.4847 0.8736 -0.2598 -0.0596 -0.1001 4 F :dxy 0.0005 0.0228 0.0030 0.0212 -0.0798 -1.1779 5 F :dxy 0.0339 0.0481 -0.0383 1.1067 0.0842 0.7140 6 F :fxyz -0.0022 -0.0075 0.0062 -0.0366 0.9985 -0.0709 Total CPU time used in SIRIUS : 0.66 seconds Total wall time used in SIRIUS : 0.10 seconds Date and time (Linux) : Wed Oct 9 16:46:38 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster MP2 energy : -104.3758338870472357 Iter. 1: Coupled cluster CC2 energy : -104.3758158395832680 Iter. 2: Coupled cluster CC2 energy : -104.3777967836691545 Iter. 3: Coupled cluster CC2 energy : -104.3781077832981907 Iter. 4: Coupled cluster CC2 energy : -104.3780313601229182 Iter. 5: Coupled cluster CC2 energy : -104.3780478474043605 Iter. 6: Coupled cluster CC2 energy : -104.3780651588248389 Iter. 7: Coupled cluster CC2 energy : -104.3780636986018209 Iter. 8: Coupled cluster CC2 energy : -104.3780634539241987 Iter. 9: Coupled cluster CC2 energy : -104.3780634970533185 Iter. 10: Coupled cluster CC2 energy : -104.3780634050950624 Iter. 11: Coupled cluster CC2 energy : -104.3780633889091547 Iter. 12: Coupled cluster CC2 energy : -104.3780633816744370 CC2 energy converged to within 0.10D-07 is -104.378063381674 Final 2-norm of the CC vector function: 1.80102473D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.0930859297 Total MP2 energy: -104.3758338870 Total CC2 energy: -104.3780633817 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20710 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 87 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1319458814 3.5904300730 2 0.2032644461 5.5311069380 3 0.2289805295 6.2308771648 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.246117500301878 @@ 1 2 -104.174798935612699 @@ 1 3 -104.149082852173919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5322 % Double Excitation Contribution : 4.4678 % ||T1||/||T2|| : 4.6241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.919914 | | 1 1 | 3 4 | 87 | | 0.320097 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.114116 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.077982 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.088356 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.074149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.195481 Printed all double excitations greater than 0.042274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9116 % Double Excitation Contribution : 3.0884 % ||T1||/||T2|| : 5.6018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.948944 | | 1 1 | 3 4 | 87 | | -0.215455 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.076796 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.090569 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.039059 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.079177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2709 % Double Excitation Contribution : 3.7291 % ||T1||/||T2|| : 5.0810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.296838 | | 1 1 | 2 4 | 86 | | 0.224317 | | 1 1 | 3 4 | 87 | | 0.715277 | | 1 1 | 4 4 | 88 | | -0.518835 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.097742 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.050984 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.061607 | | 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | 0.049915 | | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.059200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.196236 Printed all double excitations greater than 0.038622 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 87 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1026102426 2.7921667362 2 0.1653934576 4.5005849216 3 0.2153839332 5.8608949583 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.275453139039996 @@ 1 2 -104.212669924036362 @@ 1 3 -104.162679448499716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6088 % Double Excitation Contribution (+/-): 0.0399 % / 0.3514 % ||T1||/||T2|| : 15.9560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.852080 | | 1 1 | 2 4 | 86 | | 0.254222 | | 1 1 | 3 4 | 87 | | 0.331238 | | 1 1 | 4 4 | 88 | | 0.239471 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.023256 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.024375 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.027416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199608 Printed all double excitations greater than 0.012510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4220 % Double Excitation Contribution (+/-): 0.0499 % / 0.5281 % ||T1||/||T2|| : 13.1152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.306628 | | 1 1 | 2 4 | 86 | | 0.712777 | | 1 1 | 3 4 | 87 | | -0.277029 | | 1 1 | 4 4 | 88 | | 0.412452 | | 1 1 | 6 4 | 90 | | -0.286743 | | 1 1 | 7 4 | 91 | | 0.221042 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.040302 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.022544 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.026515 | | 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | -0.016161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199421 Printed all double excitations greater than 0.015205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4501 % Double Excitation Contribution (+/-): 0.0555 % / 0.4944 % ||T1||/||T2|| : 13.4484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.533703 | | 1 1 | 4 4 | 88 | | -0.777123 | | 1 1 | 7 4 | 91 | | -0.296628 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.019088 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.027019 | | 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.031688 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.026684 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.017940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.014831 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1512873215 4.1167374313 2 0.2403309504 6.5397378285 3 0.2845508698 7.7430230448 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.226776060178267 @@ 2 2 -104.137732431288896 @@ 2 3 -104.093512511897444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9639 % Double Excitation Contribution : 5.0361 % ||T1||/||T2|| : 4.3424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.907649 | | 2 1 | 2 4 | 47 | | 0.351282 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.107217 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.094490 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.075241 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.080072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.194899 Printed all double excitations greater than 0.044883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5057 % Double Excitation Contribution : 4.4943 % ||T1||/||T2|| : 4.6098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.357605 | | 2 1 | 2 4 | 47 | | 0.892190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.090869 | | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.060419 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.054534 | | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.076888 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.069132 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.045315 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | -0.067196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195454 Printed all double excitations greater than 0.042399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0414 % Double Excitation Contribution : 3.9586 % ||T1||/||T2|| : 4.9256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 48 | | 0.966113 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.049288 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.045960 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.065624 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.043597 | | 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | 0.050900 | | 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.064117 | | 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | -0.084371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196001 Printed all double excitations greater than 0.039792 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1215449161 3.3074054102 2 0.2213747617 6.0239136946 3 0.2621465623 7.1333708267 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.256518465596670 @@ 2 2 -104.156688619990845 @@ 2 3 -104.115916819352151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5324 % Double Excitation Contribution (+/-): 0.0280 % / 0.4395 % ||T1||/||T2|| : 14.5897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.801622 | | 2 1 | 2 4 | 47 | | 0.550991 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | -0.030106 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.026418 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.016840 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.027516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199532 Printed all double excitations greater than 0.013676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1284 % Double Excitation Contribution (+/-): 0.0254 % / 0.8462 % ||T1||/||T2|| : 10.6646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.581499 | | 2 1 | 2 4 | 47 | | 0.724879 | | 2 1 | 3 4 | 48 | | -0.280103 | | 2 1 | 4 4 | 49 | | 0.216843 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.033885 | | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.033459 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.023956 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.035056 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | 0.031449 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | 0.024713 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.034825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199127 Printed all double excitations greater than 0.018672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4131 % Double Excitation Contribution (+/-): 0.0349 % / 0.5520 % ||T1||/||T2|| : 13.0146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 47 | | 0.346812 | | 2 1 | 3 4 | 48 | | 0.922013 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.015770 | | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.018236 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.016124 | | 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | -0.033502 | | 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.025279 | | 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | -0.015855 | | 1 1 2 1 | 28 16 1 3 | 88 72 | (-) 6762 | -0.021609 | | 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | 0.025883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199412 Printed all double excitations greater than 0.015322 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1512873215 4.1167374313 2 0.2403309504 6.5397378285 3 0.2845508698 7.7430230448 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.226776060178267 @@ 3 2 -104.137732431288896 @@ 3 3 -104.093512511897472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9639 % Double Excitation Contribution : 5.0361 % ||T1||/||T2|| : 4.3424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.907649 | | 3 1 | 2 4 | 47 | | 0.351282 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.107217 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.094490 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.075241 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.080072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.194899 Printed all double excitations greater than 0.044883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5057 % Double Excitation Contribution : 4.4943 % ||T1||/||T2|| : 4.6098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.357605 | | 3 1 | 2 4 | 47 | | 0.892190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.090869 | | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.060419 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.054534 | | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.076888 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.069132 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.045315 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | -0.067196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195454 Printed all double excitations greater than 0.042399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0414 % Double Excitation Contribution : 3.9586 % ||T1||/||T2|| : 4.9256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 48 | | 0.966113 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.049288 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.045960 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.065624 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.043597 | | 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | 0.050900 | | 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.064117 | | 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | -0.084371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196001 Printed all double excitations greater than 0.039792 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1215449161 3.3074054102 2 0.2213747617 6.0239136946 3 0.2621465623 7.1333708267 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.256518465596670 @@ 3 2 -104.156688619990831 @@ 3 3 -104.115916819352165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5324 % Double Excitation Contribution (+/-): 0.0280 % / 0.4395 % ||T1||/||T2|| : 14.5897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.801622 | | 3 1 | 2 4 | 47 | | 0.550991 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | -0.030106 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.026418 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.016840 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.027516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199532 Printed all double excitations greater than 0.013676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1284 % Double Excitation Contribution (+/-): 0.0254 % / 0.8462 % ||T1||/||T2|| : 10.6646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.581499 | | 3 1 | 2 4 | 47 | | 0.724879 | | 3 1 | 3 4 | 48 | | -0.280103 | | 3 1 | 4 4 | 49 | | 0.216843 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.033885 | | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.033459 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.023956 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.035056 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | 0.031449 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | 0.024713 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.034825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199127 Printed all double excitations greater than 0.018672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4131 % Double Excitation Contribution (+/-): 0.0349 % / 0.5520 % ||T1||/||T2|| : 13.0146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 47 | | 0.346812 | | 3 1 | 3 4 | 48 | | 0.922013 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.015770 | | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.018236 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.016124 | | 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | -0.033502 | | 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.025279 | | 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | -0.015855 | | 1 1 3 1 | 22 16 1 3 | 88 72 | (-) 6762 | -0.021609 | | 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | 0.025883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199412 Printed all double excitations greater than 0.015322 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2802462883 7.6258894233 2 0.5708404872 15.5333598207 3 0.6265667664 17.0497490145 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.097817093412047 @@ 4 2 -103.807222894442447 @@ 4 3 -103.751496615244179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7377 % Double Excitation Contribution : 5.2623 % ||T1||/||T2|| : 4.2430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.969425 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.058558 | | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.061133 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.061134 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.074323 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.078996 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.070648 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.083260 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.072695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.194667 Printed all double excitations greater than 0.045880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5360 % Double Excitation Contribution : 99.4640 % ||T1||/||T2|| : 0.0734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | -0.050569 | | 4 1 | 2 4 | 20 | | -0.051509 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.996750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.014643 Printed all double excitations greater than 0.199463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2800 % Double Excitation Contribution : 6.7200 % ||T1||/||T2|| : 3.7257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 20 | | -0.958509 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.057573 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | -0.057584 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.086685 | | 3 2 1 1 | 4 2 4 4 | 49 47 | 4373 | -0.063675 | | 3 2 1 1 | 2 4 4 4 | 47 49 | 4559 | -0.063676 | | 3 2 1 1 | 4 4 4 4 | 49 49 | 4561 | -0.053201 | | 3 1 2 1 | 8 24 1 2 | 32 52 | 11622 | -0.059624 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.085307 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.057730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193163 Printed all double excitations greater than 0.051846 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2736177193 7.4455168876 2 0.5700015623 15.5105315124 3 0.6196986810 16.8628589026 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.104445662335323 @@ 4 2 -103.808061819360560 @@ 4 3 -103.758364700691345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4679 % Double Excitation Contribution (+/-): 0.0296 % / 0.5026 % ||T1||/||T2|| : 13.6720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.990119 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.033529 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.029175 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.023296 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.029975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0182 % Double Excitation Contribution (+/-): 0.0001 % / 99.9817 % ||T1||/||T2|| : 0.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.009496 | | 3 2 | 1 1 | 25 | | -0.009504 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | 0.999908 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002699 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2019 % Double Excitation Contribution (+/-): 0.0385 % / 0.7596 % ||T1||/||T2|| : 11.1486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 20 | | -0.982041 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | -0.033922 | | 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | 0.033915 | | 3 1 2 1 | 5 24 1 2 | 29 52 | (-) 11619 | 0.025894 | | 3 1 2 1 | 8 24 1 2 | 32 52 | (-) 11622 | 0.021178 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.020914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017868 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -104.3780633816744370 Iter. 1: Coupled cluster CCSD energy : -104.3895682058264072 Iter. 2: Coupled cluster CCSD energy : -104.3942883020920505 Iter. 3: Coupled cluster CCSD energy : -104.3939966009294693 Iter. 4: Coupled cluster CCSD energy : -104.3938896425108851 Iter. 5: Coupled cluster CCSD energy : -104.3939025380744141 Iter. 6: Coupled cluster CCSD energy : -104.3939021013353141 Iter. 7: Coupled cluster CCSD energy : -104.3939002375224305 Iter. 8: Coupled cluster CCSD energy : -104.3939001259752501 Iter. 9: Coupled cluster CCSD energy : -104.3939000254069640 Iter. 10: Coupled cluster CCSD energy : -104.3938999633782174 Iter. 11: Coupled cluster CCSD energy : -104.3938999346356411 Iter. 12: Coupled cluster CCSD energy : -104.3938999342650220 CCSD energy converged to within 0.10D-07 is -104.393899934265 Final 2-norm of the CC vector function: 2.70354953D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.0930859297 Total RSTAR energy: -104.3780633817 Total CCSD energy: -104.3938999343 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20710 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1277838626 3.4771757812 2 0.1986823770 5.4064224953 3 0.2268143615 6.1719327348 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.266116071659951 @@ 1 2 -104.195217557299827 @@ 1 3 -104.167085572776955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0563 % Double Excitation Contribution : 8.9437 % ||T1||/||T2|| : 3.1908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.898749 | | 1 1 | 3 4 | 87 | | 0.311764 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.136288 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.115563 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.114665 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.101480 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.117605 | | 1 1 1 1 | 7 1 4 4 | 91 85 | 4180 | 0.061025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.190847 Printed all double excitations greater than 0.059812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2016 % Double Excitation Contribution : 7.7984 % ||T1||/||T2|| : 3.4385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.931556 | | 1 1 | 3 4 | 87 | | -0.198800 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.118663 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.125165 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.097754 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.143517 | | 1 1 1 1 | 7 2 4 4 | 91 86 | 4181 | 0.059302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.192043 Printed all double excitations greater than 0.055851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4712 % Double Excitation Contribution : 7.5288 % ||T1||/||T2|| : 3.5046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.286673 | | 1 1 | 3 4 | 87 | | 0.720972 | | 1 1 | 4 4 | 88 | | -0.502894 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.109429 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.091423 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.088207 | | 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | 0.060872 | | 1 1 1 1 | 4 3 4 4 | 88 87 | 3915 | 0.061314 | | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.087384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.192324 Printed all double excitations greater than 0.054877 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1036172052 2.8195675815 2 0.1642714581 4.4700537615 3 0.2139259038 5.8212199607 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.290282729062980 @@ 1 2 -104.229628476149870 @@ 1 3 -104.179974030468230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0838 % Double Excitation Contribution (+/-): 0.0377 % / 0.8785 % ||T1||/||T2|| : 10.3993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.862738 | | 1 1 | 2 4 | 86 | | 0.233353 | | 1 1 | 3 4 | 87 | | 0.335440 | | 1 1 | 4 4 | 88 | | 0.217044 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.036123 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.045296 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.044272 | | 1 1 1 1 | 7 1 4 4 | 91 85 | (-) 4180 | 0.026797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.019144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5593 % Double Excitation Contribution (+/-): 0.0433 % / 1.3974 % ||T1||/||T2|| : 8.2711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.254652 | | 1 1 | 2 4 | 86 | | 0.736388 | | 1 1 | 3 4 | 87 | | -0.257260 | | 1 1 | 4 4 | 88 | | 0.411904 | | 1 1 | 6 4 | 90 | | -0.288256 | | 1 1 | 7 4 | 91 | | 0.215855 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.060304 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.040708 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.029143 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.026952 | | 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.025034 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.040013 | | 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.026103 | | 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | -0.029047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198554 Printed all double excitations greater than 0.024006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5165 % Double Excitation Contribution (+/-): 0.0547 % / 1.4289 % ||T1||/||T2|| : 8.1490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.514756 | | 1 1 | 4 4 | 88 | | -0.787354 | | 1 1 | 7 4 | 91 | | -0.293619 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.027967 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.051186 | | 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.063127 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.038878 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.033104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198511 Printed all double excitations greater than 0.024360 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1452115509 3.9514073026 2 0.2357559370 6.4152453821 3 0.2794819748 7.6050913974 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.248688383389975 @@ 2 2 -104.158143997243798 @@ 2 3 -104.114417959416912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3169 % Double Excitation Contribution : 10.6831 % ||T1||/||T2|| : 2.8915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.875004 | | 2 1 | 2 4 | 47 | | 0.353759 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.066630 | | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.073283 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.135612 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.126318 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.134437 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.128193 | | 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.073513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.189015 Printed all double excitations greater than 0.065370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5059 % Double Excitation Contribution : 9.4941 % ||T1||/||T2|| : 3.0875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.364789 | | 2 1 | 2 4 | 47 | | 0.861997 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.128367 | | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.090400 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.073641 | | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.138987 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.108733 | | 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.075046 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | -0.072062 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.071056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.190269 Printed all double excitations greater than 0.061625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1696 % Double Excitation Contribution : 8.8304 % ||T1||/||T2|| : 3.2132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 48 | | 0.942066 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.068512 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.062740 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.076503 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.060334 | | 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | 0.061463 | | 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.108610 | | 1 1 2 1 | 28 16 1 3 | 88 72 | 6762 | 0.090801 | | 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | -0.131942 | | 4 1 3 1 | 3 16 1 3 | 91 72 | 6765 | 0.062642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190966 Printed all double excitations greater than 0.059432 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1204480241 3.2775574616 2 0.2183369931 5.9412518067 3 0.2580489063 7.0218679356 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.273451910145823 @@ 2 2 -104.175562941158546 @@ 2 3 -104.135851027917582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6755 % Double Excitation Contribution (+/-): 0.0248 % / 1.2997 % ||T1||/||T2|| : 8.6314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.806792 | | 2 1 | 2 4 | 47 | | 0.540269 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.024084 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | -0.047258 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.042899 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.040114 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.047151 | | 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.026362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9464 % Double Excitation Contribution (+/-): 0.0180 % / 2.0356 % ||T1||/||T2|| : 6.9062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.554132 | | 2 1 | 2 4 | 47 | | 0.739817 | | 2 1 | 3 4 | 48 | | -0.274646 | | 2 1 | 4 4 | 49 | | 0.218270 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.047167 | | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.045437 | | 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.030672 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.038772 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.042953 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | 0.043006 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | 0.050247 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.054297 | | 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | 0.031583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1481 % Double Excitation Contribution (+/-): 0.0290 % / 1.8228 % ||T1||/||T2|| : 7.2801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 47 | | 0.327231 | | 2 1 | 3 4 | 48 | | 0.922489 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.027353 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.027449 | | 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | -0.064511 | | 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.046662 | | 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | -0.032178 | | 1 1 2 1 | 28 16 1 3 | 88 72 | (-) 6762 | -0.050251 | | 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | 0.048217 | | 4 1 3 1 | 3 16 1 3 | 91 72 | (-) 6765 | -0.028891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198139 Printed all double excitations greater than 0.027217 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1452115509 3.9514073026 2 0.2357559370 6.4152453821 3 0.2794819748 7.6050913973 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.248688383389975 @@ 3 2 -104.158143997243855 @@ 3 3 -104.114417959416954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3169 % Double Excitation Contribution : 10.6831 % ||T1||/||T2|| : 2.8915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.875004 | | 3 1 | 2 4 | 47 | | 0.353759 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.066630 | | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.073283 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.135612 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.126318 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.134437 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.128193 | | 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.073513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.189015 Printed all double excitations greater than 0.065370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5059 % Double Excitation Contribution : 9.4941 % ||T1||/||T2|| : 3.0875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.364789 | | 3 1 | 2 4 | 47 | | 0.861997 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.128367 | | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.090400 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.073641 | | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.138987 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.108733 | | 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.075046 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | -0.072062 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.071056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.190269 Printed all double excitations greater than 0.061625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1696 % Double Excitation Contribution : 8.8304 % ||T1||/||T2|| : 3.2132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 48 | | 0.942066 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.068512 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.062740 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.076503 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.060334 | | 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | 0.061463 | | 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.108610 | | 1 1 3 1 | 22 16 1 3 | 88 72 | 6762 | 0.090801 | | 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | -0.131942 | | 1 1 3 1 | 25 16 1 3 | 91 72 | 6765 | 0.062642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190966 Printed all double excitations greater than 0.059432 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1204480241 3.2775574616 2 0.2183369931 5.9412518067 3 0.2580489063 7.0218679356 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.273451910145837 @@ 3 2 -104.175562941158574 @@ 3 3 -104.135851027917653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6755 % Double Excitation Contribution (+/-): 0.0248 % / 1.2997 % ||T1||/||T2|| : 8.6314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.806792 | | 3 1 | 2 4 | 47 | | 0.540269 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.024084 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | -0.047258 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.042899 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.040114 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.047151 | | 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.026362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9464 % Double Excitation Contribution (+/-): 0.0180 % / 2.0356 % ||T1||/||T2|| : 6.9062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.554132 | | 3 1 | 2 4 | 47 | | 0.739817 | | 3 1 | 3 4 | 48 | | -0.274646 | | 3 1 | 4 4 | 49 | | 0.218270 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.047167 | | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.045437 | | 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.030672 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.038772 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.042953 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | 0.043006 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | 0.050247 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.054297 | | 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | 0.031583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1481 % Double Excitation Contribution (+/-): 0.0290 % / 1.8228 % ||T1||/||T2|| : 7.2801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 47 | | 0.327231 | | 3 1 | 3 4 | 48 | | 0.922489 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.027353 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.027449 | | 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | -0.064511 | | 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.046662 | | 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | -0.032178 | | 1 1 3 1 | 22 16 1 3 | 88 72 | (-) 6762 | -0.050251 | | 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | 0.048217 | | 1 1 3 1 | 25 16 1 3 | 91 72 | (-) 6765 | -0.028891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198139 Printed all double excitations greater than 0.027217 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2689764209 7.3192207314 2 0.4059693285 11.0469873760 3 0.5149704188 14.0130579224 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.124923513406955 @@ 4 2 -103.987930605739578 @@ 4 3 -103.878929515477353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9051 % Double Excitation Contribution : 14.0949 % ||T1||/||T2|| : 2.4688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.922161 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.089809 | | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.105271 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.105271 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.122799 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.120596 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.107540 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.120581 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.112890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.185370 Printed all double excitations greater than 0.075086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3382 % Double Excitation Contribution : 96.6618 % ||T1||/||T2|| : 0.1858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.169075 | | 4 1 | 3 4 | 21 | | 0.060997 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.493207 | | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.419939 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | -0.419941 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.287894 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.209959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8690 Printed all single excitations greater than 0.036541 Printed all double excitations greater than 0.196633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9527 % Double Excitation Contribution : 96.0473 % ||T1||/||T2|| : 0.2029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.093805 | | 4 1 | 2 4 | 20 | | -0.115163 | | 4 1 | 3 4 | 21 | | 0.131252 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.531802 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.528230 | | 3 2 1 1 | 3 2 4 4 | 48 47 | 4372 | 0.299644 | | 3 2 1 1 | 4 2 4 4 | 49 47 | 4373 | -0.217715 | | 3 2 1 1 | 2 3 4 4 | 47 48 | 4465 | 0.299724 | | 3 2 1 1 | 2 4 4 4 | 47 49 | 4559 | -0.217732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.039763 Printed all double excitations greater than 0.196007 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2688270040 7.3151548922 2 0.3897105221 10.6045627474 3 0.4841166767 13.1734848916 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.125072930251349 @@ 4 2 -104.004189412170959 @@ 4 3 -103.909783257583229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1141 % Double Excitation Contribution (+/-): 0.0247 % / 1.8612 % ||T1||/||T2|| : 7.2128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.983859 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.035976 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.062371 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.055591 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.057671 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.057808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198105 Printed all double excitations greater than 0.027466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1013 % Double Excitation Contribution (+/-): 0.0885 % / 99.8102 % ||T1||/||T2|| : 0.0318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.017233 | | 2 3 | 2 1 | 41 | | -0.013205 | | 3 2 | 1 1 | 25 | | 0.017233 | | 3 2 | 2 1 | 26 | | 0.013205 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | -0.492248 | | 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | -0.440306 | | 3 2 1 1 | 3 1 4 4 | 48 46 | (-) 4278 | 0.209856 | | 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | -0.440306 | | 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | -0.343393 | | 3 2 1 1 | 1 3 4 4 | 46 48 | (-) 4464 | 0.209856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9149 Printed all single excitations greater than 0.006366 Printed all double excitations greater than 0.199899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0548 % Double Excitation Contribution (+/-): 0.0626 % / 95.8826 % ||T1||/||T2|| : 0.2056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.148229 | | 4 1 | 2 4 | 20 | | 0.065936 | | 4 1 | 3 4 | 21 | | -0.115295 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | 0.417389 | | 3 2 1 1 | 3 1 4 4 | 48 46 | (-) 4278 | -0.410605 | | 3 2 1 1 | 4 1 4 4 | 49 46 | (-) 4279 | 0.262709 | | 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | -0.417389 | | 3 2 1 1 | 1 3 4 4 | 46 48 | (-) 4464 | 0.410605 | | 3 2 1 1 | 1 4 4 4 | 46 49 | (-) 4558 | -0.262709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.040273 Printed all double excitations greater than 0.195903 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -104.3938999342650220 Iter. 1: Coupled cluster CC3 energy : -104.3990529170409047 Iter. 2: Coupled cluster CC3 energy : -104.3992515039614233 Iter. 3: Coupled cluster CC3 energy : -104.3994800586924896 Iter. 4: Coupled cluster CC3 energy : -104.3994708140190539 Iter. 5: Coupled cluster CC3 energy : -104.3994652331954285 Iter. 6: Coupled cluster CC3 energy : -104.3994647252889791 Iter. 7: Coupled cluster CC3 energy : -104.3994649767057297 Iter. 8: Coupled cluster CC3 energy : -104.3994646668782025 Iter. 9: Coupled cluster CC3 energy : -104.3994647409915757 Iter. 10: Coupled cluster CC3 energy : -104.3994647592350731 Iter. 11: Coupled cluster CC3 energy : -104.3994647686909616 CC3 energy converged to within 0.10D-07 is -104.399464768691 Final 2-norm of the CC vector function: 2.47591443D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.0930859297 Total RSTAR energy: -104.3938999343 Total CC3 energy: -104.3994647687 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20710 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.226814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1249757334 3.4007626994 2 0.1954660890 5.3189028465 3 0.2246802681 6.1138610998 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.274489035256991 @@ 1 2 -104.203998679738561 @@ 1 3 -104.174784500586753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2181 % Double Excitation Contribution : 10.7819 % ||T1||/||T2|| : 2.8766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.889763 | | 1 1 | 3 4 | 87 | | 0.308576 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.149619 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.125480 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.127716 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.114459 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.126959 | | 1 1 1 1 | 7 1 4 4 | 91 85 | 4180 | 0.074384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.188911 Printed all double excitations greater than 0.065672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7389 % Double Excitation Contribution : 9.2611 % ||T1||/||T2|| : 3.1302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.925266 | | 1 1 | 3 4 | 87 | | -0.194059 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.127762 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.134368 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.111749 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.154942 | | 1 1 1 1 | 7 2 4 4 | 91 86 | 4181 | 0.075367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.190514 Printed all double excitations greater than 0.060864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7862 % Double Excitation Contribution : 9.2138 % ||T1||/||T2|| : 3.1390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.276355 | | 1 1 | 3 4 | 87 | | 0.718253 | | 1 1 | 4 4 | 88 | | -0.501295 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.126399 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.103259 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.096196 | | 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | 0.068800 | | 1 1 1 1 | 4 3 4 4 | 88 87 | 3915 | 0.068335 | | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.093842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.190564 Printed all double excitations greater than 0.060708 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= 0.224680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124977 3.400801 2 0.195468 5.318948 3 0.224682 6.113901 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 -104.174783035537871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2181 % Double Excitation Contribution : 10.7819 % ||T1||/||T2|| : 2.8766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.889764 | | 1 1 | 3 4 | 87 | | 0.308574 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.149619 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.125481 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.127716 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.114459 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.126959 | | 1 1 1 1 | 7 1 4 4 | 91 85 | 4180 | 0.074384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.188911 Printed all double excitations greater than 0.065672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7389 % Double Excitation Contribution : 9.2611 % ||T1||/||T2|| : 3.1302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.925266 | | 1 1 | 3 4 | 87 | | -0.194057 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.127763 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.134368 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.111749 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.154942 | | 1 1 1 1 | 7 2 4 4 | 91 86 | 4181 | 0.075367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.190514 Printed all double excitations greater than 0.060864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7862 % Double Excitation Contribution : 9.2138 % ||T1||/||T2|| : 3.1390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.276358 | | 1 1 | 3 4 | 87 | | 0.718253 | | 1 1 | 4 4 | 88 | | -0.501295 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.126399 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.103259 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.096196 | | 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | 0.068800 | | 1 1 1 1 | 4 3 4 4 | 88 87 | 3915 | 0.068335 | | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.093842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.190564 Printed all double excitations greater than 0.060708 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= 0.195468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125005 3.401563 2 0.195494 5.319674 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.203970343704199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2300 % Double Excitation Contribution : 10.7700 % ||T1||/||T2|| : 2.8784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.889819 | | 1 1 | 3 4 | 87 | | 0.308608 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.149501 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.125423 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.127601 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.114441 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.126907 | | 1 1 1 1 | 7 1 4 4 | 91 85 | 4180 | 0.074339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.188923 Printed all double excitations greater than 0.065635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7457 % Double Excitation Contribution : 9.2543 % ||T1||/||T2|| : 3.1314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.925295 | | 1 1 | 3 4 | 87 | | -0.194084 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.127702 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.134321 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.111718 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.154900 | | 1 1 1 1 | 7 2 4 4 | 91 86 | 4181 | 0.075324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.190521 Printed all double excitations greater than 0.060842 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125067 3.403243 Converged root to diff. -0.000062 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.274397877749195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2650 % Double Excitation Contribution : 10.7350 % ||T1||/||T2|| : 2.8836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.890010 | | 1 1 | 3 4 | 87 | | 0.308629 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.149218 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.125271 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.127269 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.114248 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.126778 | | 1 1 1 1 | 7 1 4 4 | 91 85 | 4180 | 0.074151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.188960 Printed all double excitations greater than 0.065529 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.213926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1031636679 2.8072262043 2 0.1631602371 4.4398158993 3 0.2125943209 5.7849857482 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.296301100768432 @@ 1 2 -104.236304531599629 @@ 1 3 -104.186870447741811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8931 % Double Excitation Contribution (+/-): 0.0411 % / 1.0658 % ||T1||/||T2|| : 9.4522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.866348 | | 1 1 | 2 4 | 86 | | 0.227654 | | 1 1 | 3 4 | 87 | | 0.334203 | | 1 1 | 4 4 | 88 | | 0.210659 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.040189 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.051240 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.048244 | | 1 1 1 1 | 7 1 4 4 | 91 85 | (-) 4180 | 0.032108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2365 % Double Excitation Contribution (+/-): 0.0453 % / 1.7182 % ||T1||/||T2|| : 7.4637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.227632 | | 1 1 | 2 4 | 86 | | 0.751541 | | 1 1 | 3 4 | 87 | | -0.245955 | | 1 1 | 4 4 | 88 | | 0.404105 | | 1 1 | 6 4 | 90 | | -0.290627 | | 1 1 | 7 4 | 91 | | 0.212121 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.066276 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.044966 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.031354 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.030442 | | 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.029836 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.043697 | | 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.031541 | | 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | -0.032555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198229 Printed all double excitations greater than 0.026559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1349 % Double Excitation Contribution (+/-): 0.0598 % / 1.8053 % ||T1||/||T2|| : 7.2538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.506576 | | 1 1 | 4 4 | 88 | | -0.791136 | | 1 1 | 7 4 | 91 | | -0.293570 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.030140 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.059564 | | 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.071158 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.041832 | | 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | 0.028788 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.036146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198126 Printed all double excitations greater than 0.027313 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= 0.212594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103164 2.807232 2 0.163160 4.439822 3 0.212595 5.784994 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 -104.186870130743188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8931 % Double Excitation Contribution (+/-): 0.0411 % / 1.0658 % ||T1||/||T2|| : 9.4522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.866348 | | 1 1 | 2 4 | 86 | | 0.227653 | | 1 1 | 3 4 | 87 | | 0.334204 | | 1 1 | 4 4 | 88 | | 0.210658 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.040189 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.051240 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.048244 | | 1 1 1 1 | 7 1 4 4 | 91 85 | (-) 4180 | 0.032108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2365 % Double Excitation Contribution (+/-): 0.0453 % / 1.7182 % ||T1||/||T2|| : 7.4637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.227634 | | 1 1 | 2 4 | 86 | | 0.751540 | | 1 1 | 3 4 | 87 | | -0.245956 | | 1 1 | 4 4 | 88 | | 0.404106 | | 1 1 | 6 4 | 90 | | -0.290626 | | 1 1 | 7 4 | 91 | | 0.212122 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.066276 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.044966 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.031354 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.030442 | | 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.029836 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.043697 | | 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.031541 | | 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | -0.032555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198229 Printed all double excitations greater than 0.026559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1349 % Double Excitation Contribution (+/-): 0.0598 % / 1.8053 % ||T1||/||T2|| : 7.2538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.506576 | | 1 1 | 4 4 | 88 | | -0.791137 | | 1 1 | 7 4 | 91 | | -0.293570 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.030140 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.059564 | | 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.071158 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.041832 | | 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | 0.028788 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.036146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198126 Printed all double excitations greater than 0.027313 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= 0.163160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103175 2.807531 2 0.163185 4.440480 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.236280111084994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8938 % Double Excitation Contribution (+/-): 0.0411 % / 1.0652 % ||T1||/||T2|| : 9.4550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.866335 | | 1 1 | 2 4 | 86 | | 0.227697 | | 1 1 | 3 4 | 87 | | 0.334192 | | 1 1 | 4 4 | 88 | | 0.210675 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.040164 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.051219 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.048233 | | 1 1 1 1 | 7 1 4 4 | 91 85 | (-) 4180 | 0.032097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198891 Printed all double excitations greater than 0.021036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2390 % Double Excitation Contribution (+/-): 0.0452 % / 1.7158 % ||T1||/||T2|| : 7.4690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.227866 | | 1 1 | 2 4 | 86 | | 0.751496 | | 1 1 | 3 4 | 87 | | -0.246055 | | 1 1 | 4 4 | 88 | | 0.404079 | | 1 1 | 6 4 | 90 | | -0.290573 | | 1 1 | 7 4 | 91 | | 0.212105 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.066229 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.044932 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.031344 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.030421 | | 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.029805 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.043675 | | 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.031504 | | 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | -0.032524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198231 Printed all double excitations greater than 0.026541 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.103175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103208 2.808426 Converged root to diff. -0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.296256993333373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8966 % Double Excitation Contribution (+/-): 0.0409 % / 1.0625 % ||T1||/||T2|| : 9.4671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.866359 | | 1 1 | 2 4 | 86 | | 0.227690 | | 1 1 | 3 4 | 87 | | 0.334202 | | 1 1 | 4 4 | 88 | | 0.210650 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.040117 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.051141 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.048187 | | 1 1 1 1 | 7 1 4 4 | 91 85 | (-) 4180 | 0.032042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.021009 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.279482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1418511885 3.8599671921 2 0.2329086113 6.3377657089 3 0.2761444091 7.5142716147 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.257613580146696 @@ 2 2 -104.166556157355046 @@ 2 3 -104.123320359543740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3153 % Double Excitation Contribution : 12.6847 % ||T1||/||T2|| : 2.6236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.863937 | | 2 1 | 2 4 | 47 | | 0.352783 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.074088 | | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.080669 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.147503 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.135189 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.148640 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.137189 | | 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.089643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.186885 Printed all double excitations greater than 0.071231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6320 % Double Excitation Contribution : 11.3680 % ||T1||/||T2|| : 2.7922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.364199 | | 2 1 | 2 4 | 47 | | 0.851898 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.142918 | | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.098841 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.080932 | | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.153837 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.117330 | | 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.090265 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | -0.076004 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.075779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.188289 Printed all double excitations greater than 0.067433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2194 % Double Excitation Contribution : 10.7806 % ||T1||/||T2|| : 2.8768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 48 | | 0.932160 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.083268 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.074182 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.092240 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.072757 | | 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.116697 | | 1 1 2 1 | 28 16 1 3 | 88 72 | 6762 | 0.104369 | | 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | -0.139234 | | 4 1 3 1 | 3 16 1 3 | 91 72 | 6765 | 0.077270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.188912 Printed all double excitations greater than 0.065668 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= 0.276144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141854 3.860050 2 0.232911 6.337839 3 0.276148 7.514363 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -104.123316991657489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3153 % Double Excitation Contribution : 12.6847 % ||T1||/||T2|| : 2.6236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.863939 | | 2 1 | 2 4 | 47 | | 0.352779 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.074087 | | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.080668 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.147503 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.135189 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.148640 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.137189 | | 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.089643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.186885 Printed all double excitations greater than 0.071231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6320 % Double Excitation Contribution : 11.3680 % ||T1||/||T2|| : 2.7922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.364196 | | 2 1 | 2 4 | 47 | | 0.851899 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.142918 | | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.098842 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.080932 | | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.153837 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.117331 | | 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.090265 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | -0.076003 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.075779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.188289 Printed all double excitations greater than 0.067433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2194 % Double Excitation Contribution : 10.7806 % ||T1||/||T2|| : 2.8768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 48 | | 0.932160 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.083268 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.074182 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.092240 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.072757 | | 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.116697 | | 1 1 2 1 | 28 16 1 3 | 88 72 | 6762 | 0.104369 | | 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | -0.139234 | | 4 1 3 1 | 3 16 1 3 | 91 72 | 6765 | 0.077270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.188912 Printed all double excitations greater than 0.065668 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= 0.232911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141897 3.861202 2 0.232949 6.338859 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.166515967509397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3337 % Double Excitation Contribution : 12.6663 % ||T1||/||T2|| : 2.6258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.864053 | | 2 1 | 2 4 | 47 | | 0.352761 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.074007 | | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.080624 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.147360 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.135099 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.148550 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.137124 | | 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.089563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.186905 Printed all double excitations greater than 0.071180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6477 % Double Excitation Contribution : 11.3523 % ||T1||/||T2|| : 2.7944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.364177 | | 2 1 | 2 4 | 47 | | 0.851996 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.142783 | | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.098794 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.080838 | | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.153750 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.117279 | | 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.090183 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | -0.075942 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.075741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.188306 Printed all double excitations greater than 0.067386 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141981 3.863507 Converged root to diff. -0.000085 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -104.257483496160248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3796 % Double Excitation Contribution : 12.6204 % ||T1||/||T2|| : 2.6313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.864308 | | 2 1 | 2 4 | 47 | | 0.352787 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.073803 | | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.080485 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.147035 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.134932 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.148262 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.136966 | | 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.089226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.186954 Printed all double excitations greater than 0.071050 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.258049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1194155923 3.2494635635 2 0.2162583325 5.8846885733 3 0.2564095772 6.9772595215 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.280049176363931 @@ 2 2 -104.183206436226911 @@ 2 3 -104.143055191447999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3708 % Double Excitation Contribution (+/-): 0.0268 % / 1.6025 % ||T1||/||T2|| : 7.7703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.809867 | | 2 1 | 2 4 | 47 | | 0.534348 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.027328 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | -0.052960 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.047273 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.045883 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.051530 | | 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.032236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5177 % Double Excitation Contribution (+/-): 0.0195 % / 2.4628 % ||T1||/||T2|| : 6.2678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.540465 | | 2 1 | 2 4 | 47 | | 0.749334 | | 2 1 | 3 4 | 48 | | -0.268752 | | 2 1 | 4 4 | 49 | | 0.217842 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.052144 | | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.049081 | | 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.034230 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.042031 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.046552 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | 0.046350 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | 0.057067 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.058197 | | 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | 0.039290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.197502 Printed all double excitations greater than 0.031511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7258 % Double Excitation Contribution (+/-): 0.0313 % / 2.2429 % ||T1||/||T2|| : 6.5553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 47 | | 0.316044 | | 2 1 | 3 4 | 48 | | 0.924259 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.030178 | | 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | -0.071963 | | 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.051494 | | 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | -0.035739 | | 1 1 2 1 | 28 16 1 3 | 88 72 | (-) 6762 | -0.056499 | | 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | 0.052798 | | 4 1 3 1 | 3 16 1 3 | 91 72 | (-) 6765 | -0.035179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197713 Printed all double excitations greater than 0.030161 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= 0.256410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119416 3.249471 2 0.216259 5.884698 3 0.256410 6.977265 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -104.143054971873227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3708 % Double Excitation Contribution (+/-): 0.0268 % / 1.6025 % ||T1||/||T2|| : 7.7703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.809866 | | 2 1 | 2 4 | 47 | | 0.534348 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.027328 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | -0.052960 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.047273 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.045883 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.051530 | | 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.032236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5177 % Double Excitation Contribution (+/-): 0.0195 % / 2.4628 % ||T1||/||T2|| : 6.2678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.540465 | | 2 1 | 2 4 | 47 | | 0.749334 | | 2 1 | 3 4 | 48 | | -0.268753 | | 2 1 | 4 4 | 49 | | 0.217842 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.052144 | | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.049081 | | 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.034230 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.042031 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.046552 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | 0.046350 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | 0.057068 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.058197 | | 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | 0.039290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.197502 Printed all double excitations greater than 0.031511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7258 % Double Excitation Contribution (+/-): 0.0313 % / 2.2429 % ||T1||/||T2|| : 6.5553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 47 | | 0.316045 | | 2 1 | 3 4 | 48 | | 0.924259 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.030179 | | 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | -0.071963 | | 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.051494 | | 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | -0.035739 | | 1 1 2 1 | 28 16 1 3 | 88 72 | (-) 6762 | -0.056499 | | 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | 0.052798 | | 4 1 3 1 | 3 16 1 3 | 91 72 | (-) 6765 | -0.035179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197713 Printed all double excitations greater than 0.030161 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= 0.216259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119424 3.249692 2 0.216282 5.885343 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.183182396344804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3713 % Double Excitation Contribution (+/-): 0.0268 % / 1.6019 % ||T1||/||T2|| : 7.7716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.809837 | | 2 1 | 2 4 | 47 | | 0.534390 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.027336 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | -0.052940 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.047263 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.045863 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.051519 | | 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.032224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198365 Printed all double excitations greater than 0.025524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5204 % Double Excitation Contribution (+/-): 0.0194 % / 2.4601 % ||T1||/||T2|| : 6.2713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.540537 | | 2 1 | 2 4 | 47 | | 0.749306 | | 2 1 | 3 4 | 48 | | -0.268743 | | 2 1 | 4 4 | 49 | | 0.217833 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.052128 | | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.049049 | | 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.034203 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.042014 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.046504 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | 0.046333 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | 0.057020 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.058180 | | 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | 0.039262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.197505 Printed all double excitations greater than 0.031493 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119477 3.251122 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -104.279988228055316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3778 % Double Excitation Contribution (+/-): 0.0267 % / 1.5955 % ||T1||/||T2|| : 7.7876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.809874 | | 2 1 | 2 4 | 47 | | 0.534407 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.027242 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | -0.052787 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.047179 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.045793 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.051454 | | 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.032146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198371 Printed all double excitations greater than 0.025473 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.279482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1418511885 3.8599671921 2 0.2329086113 6.3377657089 3 0.2761444091 7.5142716147 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.257613580146682 @@ 3 2 -104.166556157355046 @@ 3 3 -104.123320359543712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3153 % Double Excitation Contribution : 12.6847 % ||T1||/||T2|| : 2.6236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.863937 | | 3 1 | 2 4 | 47 | | 0.352783 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.074088 | | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.080669 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.147503 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.135189 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.148640 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.137189 | | 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.089643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.186885 Printed all double excitations greater than 0.071231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6320 % Double Excitation Contribution : 11.3680 % ||T1||/||T2|| : 2.7922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.364199 | | 3 1 | 2 4 | 47 | | 0.851898 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.142918 | | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.098841 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.080932 | | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.153837 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.117330 | | 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.090265 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | -0.076004 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.075779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.188289 Printed all double excitations greater than 0.067433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2194 % Double Excitation Contribution : 10.7806 % ||T1||/||T2|| : 2.8768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 48 | | 0.932160 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.083268 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.074182 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.092240 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.072757 | | 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.116697 | | 1 1 3 1 | 22 16 1 3 | 88 72 | 6762 | 0.104369 | | 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | -0.139234 | | 1 1 3 1 | 25 16 1 3 | 91 72 | 6765 | 0.077270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.188912 Printed all double excitations greater than 0.065668 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= 0.276144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141854 3.860050 2 0.232911 6.337839 3 0.276148 7.514363 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -104.123316991657461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3153 % Double Excitation Contribution : 12.6847 % ||T1||/||T2|| : 2.6236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.863939 | | 3 1 | 2 4 | 47 | | 0.352779 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.074087 | | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.080668 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.147503 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.135189 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.148640 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.137189 | | 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.089643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.186885 Printed all double excitations greater than 0.071231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6320 % Double Excitation Contribution : 11.3680 % ||T1||/||T2|| : 2.7922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.364196 | | 3 1 | 2 4 | 47 | | 0.851899 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.142918 | | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.098842 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.080932 | | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.153837 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.117331 | | 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.090265 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | -0.076003 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.075779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.188289 Printed all double excitations greater than 0.067433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2194 % Double Excitation Contribution : 10.7806 % ||T1||/||T2|| : 2.8768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 48 | | 0.932160 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.083268 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.074182 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.092240 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.072757 | | 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.116697 | | 1 1 3 1 | 22 16 1 3 | 88 72 | 6762 | 0.104369 | | 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | -0.139234 | | 1 1 3 1 | 25 16 1 3 | 91 72 | 6765 | 0.077270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.188912 Printed all double excitations greater than 0.065668 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= 0.232911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141897 3.861202 2 0.232949 6.338859 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.166515967509412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3337 % Double Excitation Contribution : 12.6663 % ||T1||/||T2|| : 2.6258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.864053 | | 3 1 | 2 4 | 47 | | 0.352761 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.074007 | | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.080624 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.147360 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.135099 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.148550 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.137124 | | 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.089563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.186905 Printed all double excitations greater than 0.071180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6477 % Double Excitation Contribution : 11.3523 % ||T1||/||T2|| : 2.7944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.364177 | | 3 1 | 2 4 | 47 | | 0.851996 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.142783 | | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.098794 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.080838 | | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.153750 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.117279 | | 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.090183 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | -0.075942 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.075741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.188306 Printed all double excitations greater than 0.067386 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141981 3.863507 Converged root to diff. -0.000085 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -104.257483496160233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3796 % Double Excitation Contribution : 12.6204 % ||T1||/||T2|| : 2.6313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.864308 | | 3 1 | 2 4 | 47 | | 0.352787 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.073803 | | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.080485 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.147035 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.134932 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.148262 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.136966 | | 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.089226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.186954 Printed all double excitations greater than 0.071050 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.258049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1194155923 3.2494635635 2 0.2162583325 5.8846885733 3 0.2564095772 6.9772595215 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.280049176363917 @@ 3 2 -104.183206436226911 @@ 3 3 -104.143055191447928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3708 % Double Excitation Contribution (+/-): 0.0268 % / 1.6025 % ||T1||/||T2|| : 7.7703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.809867 | | 3 1 | 2 4 | 47 | | 0.534348 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.027328 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | -0.052960 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.047273 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.045883 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.051530 | | 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.032236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5177 % Double Excitation Contribution (+/-): 0.0195 % / 2.4628 % ||T1||/||T2|| : 6.2678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.540465 | | 3 1 | 2 4 | 47 | | 0.749334 | | 3 1 | 3 4 | 48 | | -0.268752 | | 3 1 | 4 4 | 49 | | 0.217842 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.052144 | | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.049081 | | 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.034230 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.042031 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.046552 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | 0.046350 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | 0.057067 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.058197 | | 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | 0.039290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.197502 Printed all double excitations greater than 0.031511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7258 % Double Excitation Contribution (+/-): 0.0313 % / 2.2429 % ||T1||/||T2|| : 6.5553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 47 | | 0.316044 | | 3 1 | 3 4 | 48 | | 0.924259 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.030178 | | 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | -0.071963 | | 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.051494 | | 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | -0.035739 | | 1 1 3 1 | 22 16 1 3 | 88 72 | (-) 6762 | -0.056499 | | 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | 0.052798 | | 1 1 3 1 | 25 16 1 3 | 91 72 | (-) 6765 | -0.035179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197713 Printed all double excitations greater than 0.030161 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= 0.256410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119416 3.249471 2 0.216259 5.884698 3 0.256410 6.977265 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -104.143054971873156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3708 % Double Excitation Contribution (+/-): 0.0268 % / 1.6025 % ||T1||/||T2|| : 7.7703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.809866 | | 3 1 | 2 4 | 47 | | 0.534348 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.027328 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | -0.052960 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.047273 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.045883 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.051530 | | 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.032236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5177 % Double Excitation Contribution (+/-): 0.0195 % / 2.4628 % ||T1||/||T2|| : 6.2678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.540465 | | 3 1 | 2 4 | 47 | | 0.749334 | | 3 1 | 3 4 | 48 | | -0.268753 | | 3 1 | 4 4 | 49 | | 0.217842 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.052144 | | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.049081 | | 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.034230 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.042031 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.046552 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | 0.046350 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | 0.057068 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.058197 | | 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | 0.039290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.197502 Printed all double excitations greater than 0.031511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7258 % Double Excitation Contribution (+/-): 0.0313 % / 2.2429 % ||T1||/||T2|| : 6.5553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 47 | | 0.316045 | | 3 1 | 3 4 | 48 | | 0.924259 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.030179 | | 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | -0.071963 | | 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.051494 | | 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | -0.035739 | | 1 1 3 1 | 22 16 1 3 | 88 72 | (-) 6762 | -0.056499 | | 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | 0.052798 | | 1 1 3 1 | 25 16 1 3 | 91 72 | (-) 6765 | -0.035179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197713 Printed all double excitations greater than 0.030161 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= 0.216259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119424 3.249692 2 0.216282 5.885343 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.183182396344804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3713 % Double Excitation Contribution (+/-): 0.0268 % / 1.6019 % ||T1||/||T2|| : 7.7716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.809837 | | 3 1 | 2 4 | 47 | | 0.534390 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.027336 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | -0.052940 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.047263 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.045863 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.051519 | | 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.032224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198365 Printed all double excitations greater than 0.025524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5204 % Double Excitation Contribution (+/-): 0.0194 % / 2.4601 % ||T1||/||T2|| : 6.2713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.540537 | | 3 1 | 2 4 | 47 | | 0.749306 | | 3 1 | 3 4 | 48 | | -0.268743 | | 3 1 | 4 4 | 49 | | 0.217833 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.052128 | | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.049049 | | 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.034203 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.042014 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.046504 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | 0.046333 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | 0.057020 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.058180 | | 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | 0.039262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.197505 Printed all double excitations greater than 0.031493 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119477 3.251122 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -104.279988228055302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3778 % Double Excitation Contribution (+/-): 0.0267 % / 1.5955 % ||T1||/||T2|| : 7.7876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.809874 | | 3 1 | 2 4 | 47 | | 0.534407 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.027242 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | -0.052787 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.047179 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.045793 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.051454 | | 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.032146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198371 Printed all double excitations greater than 0.025473 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.514970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2652249112 7.2171369600 2 0.3823940079 10.4054702678 3 0.4609885901 12.5441376412 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.134239857517798 @@ 4 2 -104.017070760818257 @@ 4 3 -103.938476178605526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1040 % Double Excitation Contribution : 16.8960 % ||T1||/||T2|| : 2.2178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.906834 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.104517 | | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.120532 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.120532 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.137310 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.129464 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.113526 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.128902 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.118799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.182323 Printed all double excitations greater than 0.082210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3384 % Double Excitation Contribution : 96.6616 % ||T1||/||T2|| : 0.1858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.172873 | | 4 1 | 3 4 | 21 | | 0.051613 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.491226 | | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.422902 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | -0.422903 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.295648 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.221296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8763 Printed all single excitations greater than 0.036542 Printed all double excitations greater than 0.196633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0193 % Double Excitation Contribution : 99.9807 % ||T1||/||T2|| : 0.0139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.009251 | | 2 3 | 3 1 | 42 | | 0.003008 | | 3 2 | 1 1 | 25 | | -0.009249 | | 3 2 | 3 1 | 27 | | -0.003007 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.449110 | | 3 2 1 1 | 3 1 4 4 | 48 46 | 4278 | 0.411153 | | 3 2 1 1 | 4 1 4 4 | 49 46 | 4279 | -0.277979 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.449101 | | 3 2 1 1 | 1 3 4 4 | 46 48 | 4464 | -0.411155 | | 3 2 1 1 | 1 4 4 4 | 46 49 | 4558 | 0.278005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.002777 Printed all double excitations greater than 0.199981 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= 0.460989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265288 7.218843 2 0.382758 10.415374 3 0.461316 12.553040 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= 0.461316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265287 7.218833 2 0.382756 10.415315 3 0.461314 12.552987 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -103.938150982128562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1477 % Double Excitation Contribution : 16.8523 % ||T1||/||T2|| : 2.2212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.907076 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.104220 | | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.120244 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.120244 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.137048 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.129333 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.113484 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.128852 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.118769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.182371 Printed all double excitations greater than 0.082103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3342 % Double Excitation Contribution : 96.6658 % ||T1||/||T2|| : 0.1857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.172685 | | 4 1 | 3 4 | 21 | | 0.051770 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.491019 | | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.422837 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | -0.422836 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.295681 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.221227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8761 Printed all single excitations greater than 0.036519 Printed all double excitations greater than 0.196638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0194 % Double Excitation Contribution : 99.9806 % ||T1||/||T2|| : 0.0139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.009273 | | 2 3 | 3 1 | 42 | | 0.003014 | | 3 2 | 1 1 | 25 | | -0.009273 | | 3 2 | 3 1 | 27 | | -0.003015 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.448978 | | 3 2 1 1 | 3 1 4 4 | 48 46 | 4278 | 0.411268 | | 3 2 1 1 | 4 1 4 4 | 49 46 | 4279 | -0.278060 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.448979 | | 3 2 1 1 | 1 3 4 4 | 46 48 | 4464 | -0.411268 | | 3 2 1 1 | 1 4 4 4 | 46 49 | 4558 | 0.278065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.002783 Printed all double excitations greater than 0.199981 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= 0.382756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265376 7.221236 2 0.383262 10.429102 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= 0.383262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265375 7.221222 2 0.383259 10.429015 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.016205499986086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2087 % Double Excitation Contribution : 16.7913 % ||T1||/||T2|| : 2.2261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.907414 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.103808 | | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.119844 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.119844 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.136694 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.129156 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.113424 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.128769 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.118726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.182438 Printed all double excitations greater than 0.081954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3291 % Double Excitation Contribution : 96.6709 % ||T1||/||T2|| : 0.1856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.172438 | | 4 1 | 3 4 | 21 | | 0.052017 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.490740 | | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.422732 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | -0.422733 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.295710 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.221113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8758 Printed all single excitations greater than 0.036492 Printed all double excitations greater than 0.196643 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265502 7.224673 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265502 7.224670 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -104.133963040846780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2921 % Double Excitation Contribution : 16.7079 % ||T1||/||T2|| : 2.2328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.907872 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.103286 | | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.119344 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.119344 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.136261 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.128880 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.113310 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.128565 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.118624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.182529 Printed all double excitations greater than 0.081751 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.484117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2668976288 7.2626539218 2 0.3668048623 9.9812680384 3 0.4636903336 12.6176558220 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.132567139896651 @@ 4 2 -104.032659906379237 @@ 4 3 -103.935774435093009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6701 % Double Excitation Contribution (+/-): 0.0269 % / 2.3031 % ||T1||/||T2|| : 6.4746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.981769 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.043996 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.069817 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.061203 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.065512 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.063186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197656 Printed all double excitations greater than 0.030528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0801 % Double Excitation Contribution (+/-): 0.0930 % / 99.8269 % ||T1||/||T2|| : 0.0283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.015188 | | 2 3 | 2 1 | 41 | | -0.011996 | | 3 2 | 1 1 | 25 | | 0.015188 | | 3 2 | 2 1 | 26 | | 0.011996 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | -0.495588 | | 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | -0.447379 | | 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | -0.447379 | | 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | -0.353480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8784 Printed all single excitations greater than 0.005661 Printed all double excitations greater than 0.199920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9196 % Double Excitation Contribution (+/-): 0.0680 % / 96.0124 % ||T1||/||T2|| : 0.2020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.156311 | | 4 1 | 2 4 | 20 | | 0.055042 | | 4 1 | 3 4 | 21 | | -0.104751 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | 0.423052 | | 3 2 1 1 | 3 1 4 4 | 48 46 | (-) 4278 | -0.400255 | | 3 2 1 1 | 4 1 4 4 | 49 46 | (-) 4279 | 0.264669 | | 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | -0.423052 | | 3 2 1 1 | 1 3 4 4 | 46 48 | (-) 4464 | 0.400255 | | 3 2 1 1 | 1 4 4 4 | 46 49 | (-) 4558 | -0.264669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9257 Printed all single excitations greater than 0.039596 Printed all double excitations greater than 0.196041 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= 0.463690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266902 7.262765 2 0.366942 9.984991 3 0.463812 12.620955 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= 0.463812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266902 7.262765 2 0.366941 9.984969 3 0.463811 12.620936 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -103.935653902459663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6703 % Double Excitation Contribution (+/-): 0.0269 % / 2.3028 % ||T1||/||T2|| : 6.4749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.981770 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.043996 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.069812 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.061202 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.065512 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.063187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197657 Printed all double excitations greater than 0.030527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0803 % Double Excitation Contribution (+/-): 0.0930 % / 99.8267 % ||T1||/||T2|| : 0.0284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.015215 | | 2 3 | 2 1 | 41 | | -0.012008 | | 3 2 | 1 1 | 25 | | 0.015215 | | 3 2 | 2 1 | 26 | | 0.012008 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | -0.495560 | | 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | -0.447365 | | 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | -0.447365 | | 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | -0.353445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8784 Printed all single excitations greater than 0.005669 Printed all double excitations greater than 0.199920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9192 % Double Excitation Contribution (+/-): 0.0680 % / 96.0128 % ||T1||/||T2|| : 0.2020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.156273 | | 4 1 | 2 4 | 20 | | 0.055037 | | 4 1 | 3 4 | 21 | | -0.104781 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | 0.423030 | | 3 2 1 1 | 3 1 4 4 | 48 46 | (-) 4278 | -0.400271 | | 3 2 1 1 | 4 1 4 4 | 49 46 | (-) 4279 | 0.264682 | | 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | -0.423030 | | 3 2 1 1 | 1 3 4 4 | 46 48 | (-) 4464 | 0.400271 | | 3 2 1 1 | 1 4 4 4 | 46 49 | (-) 4558 | -0.264682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9257 Printed all single excitations greater than 0.039594 Printed all double excitations greater than 0.196042 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= 0.366941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266972 7.264677 2 0.367563 10.001895 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= 0.367563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266972 7.264674 2 0.367559 10.001790 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.031905735489275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6825 % Double Excitation Contribution (+/-): 0.0268 % / 2.2907 % ||T1||/||T2|| : 6.4923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.981830 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.043825 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.069562 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.061059 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.065359 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.063055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197669 Printed all double excitations greater than 0.030446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0811 % Double Excitation Contribution (+/-): 0.0931 % / 99.8258 % ||T1||/||T2|| : 0.0285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.015291 | | 2 3 | 2 1 | 41 | | -0.012058 | | 3 2 | 1 1 | 25 | | 0.015291 | | 3 2 | 2 1 | 26 | | 0.012058 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | -0.495079 | | 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | -0.447082 | | 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | -0.447082 | | 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | -0.353282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8777 Printed all single excitations greater than 0.005696 Printed all double excitations greater than 0.199919 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267035 7.266386 Converged root to diff. -0.000063 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -104.132429993032787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6929 % Double Excitation Contribution (+/-): 0.0267 % / 2.2804 % ||T1||/||T2|| : 6.5073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.981881 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.043666 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.069365 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.060946 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.065191 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.062958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197679 Printed all double excitations greater than 0.030378 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -104.0930859297 Total MP2 energy: -104.3758338870 Total CC2 energy: -104.3780633817 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1319459 | 3.59043 | 28958.773 | 95.53 | | ^1A1 | 2 | 0.2032644 | 5.53111 | 44611.389 | 96.91 | | ^1A1 | 3 | 0.2289805 | 6.23088 | 50255.417 | 96.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1026102 | 2.79217 | 22520.345 | 99.61 | | ^3A1 | 2 | 0.1653935 | 4.50058 | 36299.668 | 99.42 | | ^3A1 | 3 | 0.2153839 | 5.86089 | 47271.309 | 99.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1512873 | 4.11674 | 33203.729 | 94.96 | | ^1B1 | 2 | 0.2403310 | 6.53974 | 52746.546 | 95.51 | | ^1B1 | 3 | 0.2845509 | 7.74302 | 62451.697 | 96.04 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1215449 | 3.30741 | 26676.025 | 99.53 | | ^3B1 | 2 | 0.2213748 | 6.02391 | 48586.144 | 99.13 | | ^3B1 | 3 | 0.2621466 | 7.13337 | 57534.520 | 99.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1512873 | 4.11674 | 33203.729 | 94.96 | | ^1B2 | 2 | 0.2403310 | 6.53974 | 52746.546 | 95.51 | | ^1B2 | 3 | 0.2845509 | 7.74302 | 62451.697 | 96.04 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1215449 | 3.30741 | 26676.025 | 99.53 | | ^3B2 | 2 | 0.2213748 | 6.02391 | 48586.144 | 99.13 | | ^3B2 | 3 | 0.2621466 | 7.13337 | 57534.520 | 99.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2802463 | 7.62589 | 61506.950 | 94.74 | | ^1A2 | 2 | 0.5708405 | 15.53336 | 125285.004 | 0.54 | | ^1A2 | 3 | 0.6265668 | 17.04975 | 137515.509 | 93.28 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2736177 | 7.44552 | 60052.148 | 99.47 | | ^3A2 | 2 | 0.5700016 | 15.51053 | 125100.882 | 0.02 | | ^3A2 | 3 | 0.6196987 | 16.86286 | 136008.138 | 99.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.2461175003 2 ^1A1 -104.1747989356 3 ^1A1 -104.1490828522 1 ^3A1 -104.2754531390 2 ^3A1 -104.2126699240 3 ^3A1 -104.1626794485 1 ^1B1 -104.2267760602 2 ^1B1 -104.1377324313 3 ^1B1 -104.0935125119 1 ^3B1 -104.2565184656 2 ^3B1 -104.1566886200 3 ^3B1 -104.1159168194 1 ^1B2 -104.2267760602 2 ^1B2 -104.1377324313 3 ^1B2 -104.0935125119 1 ^3B2 -104.2565184656 2 ^3B2 -104.1566886200 3 ^3B2 -104.1159168194 1 ^1A2 -104.0978170934 2 ^1A2 -103.8072228944 3 ^1A2 -103.7514966152 1 ^3A2 -104.1044456623 2 ^3A2 -103.8080618194 3 ^3A2 -103.7583647007 Total SCF energy: -104.0930859297 Total RSTAR energy: -104.3780633817 Total CCSD energy: -104.3938999343 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1277839 | 3.47718 | 28045.316 | 91.06 | | ^1A1 | 2 | 0.1986824 | 5.40642 | 43605.741 | 92.20 | | ^1A1 | 3 | 0.2268144 | 6.17193 | 49779.998 | 92.47 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1036172 | 2.81957 | 22741.348 | 99.08 | | ^3A1 | 2 | 0.1642715 | 4.47005 | 36053.417 | 98.56 | | ^3A1 | 3 | 0.2139259 | 5.82122 | 46951.308 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1452116 | 3.95141 | 31870.251 | 89.32 | | ^1B1 | 2 | 0.2357559 | 6.41525 | 51742.447 | 90.51 | | ^1B1 | 3 | 0.2794820 | 7.60509 | 61339.203 | 91.17 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1204480 | 3.27756 | 26435.285 | 98.68 | | ^3B1 | 2 | 0.2183370 | 5.94125 | 47919.431 | 97.95 | | ^3B1 | 3 | 0.2580489 | 7.02187 | 56635.188 | 98.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1452116 | 3.95141 | 31870.251 | 89.32 | | ^1B2 | 2 | 0.2357559 | 6.41525 | 51742.447 | 90.51 | | ^1B2 | 3 | 0.2794820 | 7.60509 | 61339.203 | 91.17 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1204480 | 3.27756 | 26435.285 | 98.68 | | ^3B2 | 2 | 0.2183370 | 5.94125 | 47919.431 | 97.95 | | ^3B2 | 3 | 0.2580489 | 7.02187 | 56635.188 | 98.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2689764 | 7.31922 | 59033.500 | 85.91 | | ^1A2 | 2 | 0.4059693 | 11.04699 | 89099.968 | 3.34 | | ^1A2 | 3 | 0.5149704 | 14.01306 | 113022.942 | 3.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2688270 | 7.31515 | 59000.707 | 98.11 | | ^3A2 | 2 | 0.3897105 | 10.60456 | 85531.572 | 0.10 | | ^3A2 | 3 | 0.4841167 | 13.17348 | 106251.328 | 4.05 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.2661160717 2 ^1A1 -104.1952175573 3 ^1A1 -104.1670855728 1 ^3A1 -104.2902827291 2 ^3A1 -104.2296284761 3 ^3A1 -104.1799740305 1 ^1B1 -104.2486883834 2 ^1B1 -104.1581439972 3 ^1B1 -104.1144179594 1 ^3B1 -104.2734519101 2 ^3B1 -104.1755629412 3 ^3B1 -104.1358510279 1 ^1B2 -104.2486883834 2 ^1B2 -104.1581439972 3 ^1B2 -104.1144179594 1 ^3B2 -104.2734519101 2 ^3B2 -104.1755629412 3 ^3B2 -104.1358510279 1 ^1A2 -104.1249235134 2 ^1A2 -103.9879306057 3 ^1A2 -103.8789295155 1 ^3A2 -104.1250729303 2 ^3A2 -104.0041894122 3 ^3A2 -103.9097832576 Total SCF energy: -104.0930859297 Total RSTAR energy: -104.3938999343 Total CC3 energy: -104.3994647687 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1250669 | 3.40324 | 27449.010 | 89.26 | | ^1A1 | 2 | 0.1954944 | 5.31967 | 42906.066 | 90.75 | | ^1A1 | 3 | 0.2246817 | 6.11390 | 49311.940 | 90.79 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1032078 | 2.80843 | 22651.488 | 98.90 | | ^3A1 | 2 | 0.1631847 | 4.44048 | 35814.892 | 98.24 | | ^3A1 | 3 | 0.2125946 | 5.78499 | 46659.129 | 98.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1419813 | 3.86351 | 31161.287 | 87.38 | | ^1B1 | 2 | 0.2329488 | 6.33886 | 51126.352 | 88.65 | | ^1B1 | 3 | 0.2761478 | 7.51436 | 60607.431 | 89.22 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1194765 | 3.25112 | 26222.069 | 98.38 | | ^3B1 | 2 | 0.2162824 | 5.88534 | 47468.494 | 97.52 | | ^3B1 | 3 | 0.2564098 | 6.97727 | 56275.445 | 97.73 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1419813 | 3.86351 | 31161.287 | 87.38 | | ^1B2 | 2 | 0.2329488 | 6.33886 | 51126.352 | 88.65 | | ^1B2 | 3 | 0.2761478 | 7.51436 | 60607.431 | 89.22 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1194765 | 3.25112 | 26222.069 | 98.38 | | ^3B2 | 2 | 0.2162824 | 5.88534 | 47468.494 | 97.52 | | ^3B2 | 3 | 0.2564098 | 6.97727 | 56275.445 | 97.73 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2655017 | 7.22467 | 58270.893 | 83.29 | | ^1A2 | 2 | 0.3832593 | 10.42902 | 84115.686 | 3.33 | | ^1A2 | 3 | 0.4613138 | 12.55299 | 101246.672 | 0.02 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2670348 | 7.26639 | 58607.358 | 97.69 | | ^3A2 | 2 | 0.3675590 | 10.00179 | 80669.883 | 0.08 | | ^3A2 | 3 | 0.4638109 | 12.62094 | 101794.718 | 3.92 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.2743978777 2 ^1A1 -104.2039703437 3 ^1A1 -104.1747830355 1 ^3A1 -104.2962569933 2 ^3A1 -104.2362801111 3 ^3A1 -104.1868701307 1 ^1B1 -104.2574834962 2 ^1B1 -104.1665159675 3 ^1B1 -104.1233169917 1 ^3B1 -104.2799882281 2 ^3B1 -104.1831823963 3 ^3B1 -104.1430549719 1 ^1B2 -104.2574834962 2 ^1B2 -104.1665159675 3 ^1B2 -104.1233169917 1 ^3B2 -104.2799882281 2 ^3B2 -104.1831823963 3 ^3B2 -104.1430549719 1 ^1A2 -104.1339630408 2 ^1A2 -104.0162055000 3 ^1A2 -103.9381509821 1 ^3A2 -104.1324299930 2 ^3A2 -104.0319057355 3 ^3A2 -103.9356539025 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 12745.214 1281.577 Date and time (Linux) : Wed Oct 9 17:07:59 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 32 minutes 27 seconds Total wall time used in DALTON: 21 minutes 22 seconds Date and time (Linux) : Wed Oct 9 17:07:59 2019 Host name : nazare079.cluster