************************************************************************ *************** 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 16:57:01 2019 Host name : nazare087.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.000 ******************************************************************* *********** 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 1.05 seconds Total CPU time used in HERMIT: 1.10 seconds Total wall time used in HERMIT: 0.20 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 16:57:01 2019 Host name : nazare087.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.37 seconds WALL time used in FORMSUP is 0.05 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 : 0.571 0.096 .-----------------------------------. | --- 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 16:57:01 2019 Host name : nazare087.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 : 0.65 seconds Total wall time used in SIRIUS : 0.11 seconds Date and time (Linux) : Wed Oct 9 16:57:01 2019 Host name : nazare087.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -27.0175 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -4.2482 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster MP2 energy : -104.3013931409932695 Iter. 1: Coupled cluster CC2 energy : -104.3013692256162130 Iter. 2: Coupled cluster CC2 energy : -104.3029008414715264 Iter. 3: Coupled cluster CC2 energy : -104.3031503179016113 Iter. 4: Coupled cluster CC2 energy : -104.3031180175618005 Iter. 5: Coupled cluster CC2 energy : -104.3031275243225053 Iter. 6: Coupled cluster CC2 energy : -104.3031375076101028 Iter. 7: Coupled cluster CC2 energy : -104.3031367563519467 Iter. 8: Coupled cluster CC2 energy : -104.3031366129801114 Iter. 9: Coupled cluster CC2 energy : -104.3031366309651560 Iter. 10: Coupled cluster CC2 energy : -104.3031365557888535 Iter. 11: Coupled cluster CC2 energy : -104.3031365471923380 CC2 energy converged to within 0.10D-07 is -104.303136547192 Final 2-norm of the CC vector function: 4.96424860D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.0930859297 Total MP2 energy: -104.3013931410 Total CC2 energy: -104.3031365472 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8890 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1319183521 3.5896809635 2 0.2030222684 5.5245169482 3 0.2288280429 6.2267277936 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.171218195085942 @@ 1 2 -104.100114278807482 @@ 1 3 -104.074308504282996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5550 % Double Excitation Contribution : 4.4450 % ||T1||/||T2|| : 4.6365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.920269 | | 1 1 | 3 2 | 31 | | 0.319023 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.114238 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.077970 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.088265 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.074086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.195504 Printed all double excitations greater than 0.042166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9340 % Double Excitation Contribution : 3.0660 % ||T1||/||T2|| : 5.6228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.949341 | | 1 1 | 3 2 | 31 | | -0.215072 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.076921 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.090659 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.038757 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.079061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196910 Printed all double excitations greater than 0.035020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2859 % Double Excitation Contribution : 3.7141 % ||T1||/||T2|| : 5.0916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.297520 | | 1 1 | 2 2 | 30 | | 0.222653 | | 1 1 | 3 2 | 31 | | 0.720086 | | 1 1 | 4 2 | 32 | | -0.513601 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.098277 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | -0.050830 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.061948 | | 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | 0.050138 | | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.059508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196251 Printed all double excitations greater than 0.038544 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1023519688 2.7851387464 2 0.1651989697 4.4952926359 3 0.2152282528 5.8566586810 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.200784578438274 @@ 1 2 -104.137937577480812 @@ 1 3 -104.087908294348907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6188 % Double Excitation Contribution (+/-): 0.0361 % / 0.3451 % ||T1||/||T2|| : 16.1650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.852770 | | 1 1 | 2 2 | 30 | | 0.254351 | | 1 1 | 3 2 | 31 | | 0.331082 | | 1 1 | 4 2 | 32 | | 0.238763 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.023284 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.024367 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.027388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199618 Printed all double excitations greater than 0.012349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4355 % Double Excitation Contribution (+/-): 0.0448 % / 0.5197 % ||T1||/||T2|| : 13.2725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.305600 | | 1 1 | 2 2 | 30 | | 0.715723 | | 1 1 | 3 2 | 31 | | -0.277054 | | 1 1 | 4 2 | 32 | | 0.409723 | | 1 1 | 6 2 | 34 | | -0.286704 | | 1 1 | 7 2 | 35 | | 0.218877 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.040351 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.022410 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.015030 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.026617 | | 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | -0.016115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199435 Printed all double excitations greater than 0.015026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4627 % Double Excitation Contribution (+/-): 0.0509 % / 0.4864 % ||T1||/||T2|| : 13.6054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.531257 | | 1 1 | 4 2 | 32 | | -0.779364 | | 1 1 | 7 2 | 35 | | -0.295635 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.019064 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.027033 | | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.031623 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.026533 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.017962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014661 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1511263960 4.1123584256 2 0.2402042332 6.5362896788 3 0.2843116198 7.7365127229 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.152010151199164 @@ 2 2 -104.062932313980269 @@ 2 3 -104.018824927348476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9872 % Double Excitation Contribution : 5.0128 % ||T1||/||T2|| : 4.3530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.908425 | | 2 1 | 2 2 | 17 | | 0.349715 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.107296 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.094638 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.075150 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.080008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.194923 Printed all double excitations greater than 0.044779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5274 % Double Excitation Contribution : 4.4726 % ||T1||/||T2|| : 4.6215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.355894 | | 2 1 | 2 2 | 17 | | 0.893229 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.069094 | | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.045092 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | -0.067052 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.090973 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.060507 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.054548 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.076906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195476 Printed all double excitations greater than 0.042297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0587 % Double Excitation Contribution : 3.9413 % ||T1||/||T2|| : 4.9368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 18 | | 0.966377 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | 0.050843 | | 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.064100 | | 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.084308 | | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.065785 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.043666 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.049461 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.046065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196019 Printed all double excitations greater than 0.039706 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1211848983 3.2976088271 2 0.2210328917 6.0146109395 3 0.2619512332 7.1280556507 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.181951648929186 @@ 2 2 -104.082103655477383 @@ 2 3 -104.041185313998668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5423 % Double Excitation Contribution (+/-): 0.0247 % / 0.4330 % ||T1||/||T2|| : 14.7468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.801543 | | 2 1 | 2 2 | 17 | | 0.550774 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | -0.030077 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.026403 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.016773 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.027452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199542 Printed all double excitations greater than 0.013531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1385 % Double Excitation Contribution (+/-): 0.0224 % / 0.8392 % ||T1||/||T2|| : 10.7273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.581805 | | 2 1 | 2 2 | 17 | | 0.723925 | | 2 1 | 3 2 | 18 | | -0.282178 | | 2 1 | 4 2 | 19 | | 0.216687 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.023867 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.035032 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | 0.031443 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | 0.024660 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.034771 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.033843 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.033431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199137 Printed all double excitations greater than 0.018564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4214 % Double Excitation Contribution (+/-): 0.0316 % / 0.5469 % ||T1||/||T2|| : 13.1088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 17 | | 0.349530 | | 2 1 | 3 2 | 18 | | 0.921194 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.016180 | | 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.033486 | | 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.025252 | | 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.015837 | | 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.021557 | | 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.025803 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.015882 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.018343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199421 Printed all double excitations greater than 0.015213 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1511263960 4.1123584256 2 0.2402042332 6.5362896788 3 0.2843116198 7.7365127229 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.152010151199164 @@ 3 2 -104.062932313980269 @@ 3 3 -104.018824927348462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9872 % Double Excitation Contribution : 5.0128 % ||T1||/||T2|| : 4.3530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.908425 | | 3 1 | 2 2 | 17 | | 0.349715 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.107296 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.094638 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.075150 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.080008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.194923 Printed all double excitations greater than 0.044779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5274 % Double Excitation Contribution : 4.4726 % ||T1||/||T2|| : 4.6215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.355894 | | 3 1 | 2 2 | 17 | | 0.893229 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.069094 | | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.045092 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | -0.067052 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.090973 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.060507 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.054548 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.076906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195476 Printed all double excitations greater than 0.042297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0587 % Double Excitation Contribution : 3.9413 % ||T1||/||T2|| : 4.9368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 18 | | 0.966377 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | 0.050843 | | 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.064100 | | 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.084308 | | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.065785 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.043666 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.049461 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.046065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196019 Printed all double excitations greater than 0.039706 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1211848983 3.2976088271 2 0.2210328917 6.0146109395 3 0.2619512332 7.1280556507 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.181951648929186 @@ 3 2 -104.082103655477411 @@ 3 3 -104.041185313998611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5423 % Double Excitation Contribution (+/-): 0.0247 % / 0.4330 % ||T1||/||T2|| : 14.7468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.801543 | | 3 1 | 2 2 | 17 | | 0.550774 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | -0.030077 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.026403 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.016773 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.027452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199542 Printed all double excitations greater than 0.013531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1385 % Double Excitation Contribution (+/-): 0.0224 % / 0.8392 % ||T1||/||T2|| : 10.7273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.581805 | | 3 1 | 2 2 | 17 | | 0.723925 | | 3 1 | 3 2 | 18 | | -0.282178 | | 3 1 | 4 2 | 19 | | 0.216687 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.023867 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.035032 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | 0.031443 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | 0.024660 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.034771 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.033843 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.033431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199137 Printed all double excitations greater than 0.018564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4214 % Double Excitation Contribution (+/-): 0.0316 % / 0.5469 % ||T1||/||T2|| : 13.1088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 17 | | 0.349530 | | 3 1 | 3 2 | 18 | | 0.921194 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.016180 | | 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.033486 | | 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.025252 | | 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.015837 | | 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.021557 | | 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.025803 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.015882 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.018343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199421 Printed all double excitations greater than 0.015213 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** 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 0.2800100989 7.6194623836 2 0.5708435631 15.5334435190 3 0.6266939047 17.0532086233 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.023126448299365 @@ 4 2 -103.732292984104717 @@ 4 3 -103.676442642474413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7566 % Double Excitation Contribution : 5.2434 % ||T1||/||T2|| : 4.2511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.969571 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.058665 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.061218 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.061219 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.074404 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.083163 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.072553 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.078955 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.070621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.194686 Printed all double excitations greater than 0.045797 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 : 0.5332 % Double Excitation Contribution : 99.4668 % ||T1||/||T2|| : 0.0732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | -0.050607 | | 4 1 | 2 2 | 8 | | -0.051204 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.996764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.014605 Printed all double excitations greater than 0.199466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2678 % Double Excitation Contribution : 6.7322 % ||T1||/||T2|| : 3.7221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 8 | | -0.958479 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.058234 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | -0.058276 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.087112 | | 3 2 1 1 | 4 2 2 2 | 19 17 | 1043 | -0.063838 | | 3 2 1 1 | 2 4 2 2 | 17 19 | 1169 | -0.063837 | | 3 2 1 1 | 4 4 2 2 | 19 19 | 1171 | -0.053286 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.057744 | | 4 1 1 1 | 4 16 1 1 | 4 16 | 4730 | -0.059570 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.085439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.193151 Printed all double excitations greater than 0.051893 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** 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 0.2733268137 7.4376009415 2 0.5700018045 15.5105381023 3 0.6197566473 16.8644362477 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.029809733527728 @@ 4 2 -103.733134742705417 @@ 4 3 -103.683379899843217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4771 % Double Excitation Contribution (+/-): 0.0265 % / 0.4964 % ||T1||/||T2|| : 13.7924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.990214 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.023227 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.029902 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | -0.033503 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.029159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.014463 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 : 0.0177 % Double Excitation Contribution (+/-): 0.0001 % / 99.9822 % ||T1||/||T2|| : 0.0133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.009375 | | 3 2 | 1 1 | 13 | | -0.009380 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | 0.999910 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002664 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2106 % Double Excitation Contribution (+/-): 0.0347 % / 0.7547 % ||T1||/||T2|| : 11.2107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 8 | | -0.982035 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | -0.034032 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | 0.034003 | | 4 1 1 1 | 1 16 1 1 | 1 16 | (-) 4727 | 0.025888 | | 4 1 1 1 | 4 16 1 1 | 4 16 | (-) 4730 | 0.021143 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.020874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199209 Printed all double excitations greater than 0.017769 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -104.3031365471923380 Iter. 1: Coupled cluster CCSD energy : -104.3153472159325190 Iter. 2: Coupled cluster CCSD energy : -104.3196260835884601 Iter. 3: Coupled cluster CCSD energy : -104.3194538050367584 Iter. 4: Coupled cluster CCSD energy : -104.3194023190206821 Iter. 5: Coupled cluster CCSD energy : -104.3194035306320018 Iter. 6: Coupled cluster CCSD energy : -104.3194039797018178 Iter. 7: Coupled cluster CCSD energy : -104.3194030135523462 Iter. 8: Coupled cluster CCSD energy : -104.3194028053946738 Iter. 9: Coupled cluster CCSD energy : -104.3194028211213720 Iter. 10: Coupled cluster CCSD energy : -104.3194027893894997 Iter. 11: Coupled cluster CCSD energy : -104.3194027801738315 CCSD energy converged to within 0.10D-07 is -104.319402780174 Final 2-norm of the CC vector function: 1.01553463D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.0930859297 Total RSTAR energy: -104.3031365472 Total CCSD energy: -104.3194027802 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8890 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1272546060 3.4627739770 2 0.1980927852 5.3903788872 3 0.2261808072 6.1546928464 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.192148174150915 @@ 1 2 -104.121309994977224 @@ 1 3 -104.093221972947418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6762 % Double Excitation Contribution : 9.3238 % ||T1||/||T2|| : 3.1185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.896939 | | 1 1 | 3 2 | 31 | | 0.310565 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.139596 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.118253 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.117194 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.104384 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.120030 | | 1 1 1 1 | 7 1 2 2 | 35 29 | 624 | 0.062837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.190448 Printed all double excitations greater than 0.061070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8320 % Double Excitation Contribution : 8.1680 % ||T1||/||T2|| : 3.3530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.929436 | | 1 1 | 3 2 | 31 | | -0.200005 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.122417 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.128012 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.100804 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.146602 | | 1 1 1 1 | 7 2 2 2 | 35 30 | 625 | 0.061842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.191658 Printed all double excitations greater than 0.057159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1360 % Double Excitation Contribution : 7.8640 % ||T1||/||T2|| : 3.4229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.286688 | | 1 1 | 3 2 | 31 | | 0.721791 | | 1 1 | 4 2 | 32 | | -0.498741 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.112364 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | -0.094471 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.090499 | | 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | 0.062358 | | 1 1 1 1 | 4 3 2 2 | 32 31 | 527 | 0.063128 | | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.089181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.191975 Printed all double excitations greater than 0.056086 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1034908502 2.8161292863 2 0.1639476249 4.4612418126 3 0.2135220245 5.8102298470 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.215911929999407 @@ 1 2 -104.155455155233810 @@ 1 3 -104.105880755634033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0471 % Double Excitation Contribution (+/-): 0.0352 % / 0.9177 % ||T1||/||T2|| : 10.1951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.864316 | | 1 1 | 2 2 | 30 | | 0.231007 | | 1 1 | 3 2 | 31 | | 0.335807 | | 1 1 | 4 2 | 32 | | 0.214248 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.037279 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.046673 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.045423 | | 1 1 1 1 | 7 1 2 2 | 35 29 | (-) 624 | 0.027712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.019524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4995 % Double Excitation Contribution (+/-): 0.0402 % / 1.4604 % ||T1||/||T2|| : 8.1020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.248745 | | 1 1 | 2 2 | 30 | | 0.738798 | | 1 1 | 3 2 | 31 | | -0.256181 | | 1 1 | 4 2 | 32 | | 0.411868 | | 1 1 | 6 2 | 34 | | -0.287868 | | 1 1 | 7 2 | 35 | | 0.215290 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.061931 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.041776 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.029748 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.027867 | | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.025867 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.040867 | | 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | 0.026819 | | 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | -0.029872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4403 % Double Excitation Contribution (+/-): 0.0524 % / 1.5073 % ||T1||/||T2|| : 7.9444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.514922 | | 1 1 | 4 2 | 32 | | -0.787201 | | 1 1 | 7 2 | 35 | | -0.292936 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.029219 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.052704 | | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.065218 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.039751 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.034000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024978 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1445634417 3.9337713540 2 0.2352080446 6.4003364700 3 0.2789708353 7.5911825836 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.174839338504185 @@ 2 2 -104.084194735607937 @@ 2 3 -104.040431944841501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8680 % Double Excitation Contribution : 11.1320 % ||T1||/||T2|| : 2.8254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.873017 | | 2 1 | 2 2 | 17 | | 0.352335 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.138955 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.129092 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.137675 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.130762 | | 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.075955 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.068315 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.074717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.188540 Printed all double excitations greater than 0.066729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0824 % Double Excitation Contribution : 9.9176 % ||T1||/||T2|| : 3.0138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.363657 | | 2 1 | 2 2 | 17 | | 0.860053 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.111120 | | 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.077262 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | -0.073127 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.072298 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.132234 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.092995 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.075309 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.142432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.189824 Printed all double excitations greater than 0.062984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7948 % Double Excitation Contribution : 9.2052 % ||T1||/||T2|| : 3.1406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 18 | | 0.940013 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | 0.063070 | | 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.111381 | | 2 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.093855 | | 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.134368 | | 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.065006 | | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.078624 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.061940 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.070005 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.064066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.190573 Printed all double excitations greater than 0.060680 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1201415808 3.2692187153 2 0.2178214712 5.9272237421 3 0.2576822996 7.0118920582 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.199261199352406 @@ 2 2 -104.101581308970253 @@ 2 3 -104.061720480587098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6080 % Double Excitation Contribution (+/-): 0.0224 % / 1.3696 % ||T1||/||T2|| : 8.4166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.807367 | | 2 1 | 2 2 | 17 | | 0.538955 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | -0.048841 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.044157 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.041480 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.048326 | | 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.027304 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.025023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8492 % Double Excitation Contribution (+/-): 0.0157 % / 2.1351 % ||T1||/||T2|| : 6.7450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.551771 | | 2 1 | 2 2 | 17 | | 0.741016 | | 2 1 | 3 2 | 18 | | -0.274714 | | 2 1 | 4 2 | 19 | | 0.217904 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.039701 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.043976 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | 0.043994 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | 0.051691 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.055337 | | 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | 0.032748 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.048599 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.046541 | | 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.031613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.197838 Printed all double excitations greater than 0.029331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0546 % Double Excitation Contribution (+/-): 0.0267 % / 1.9187 % ||T1||/||T2|| : 7.0995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 17 | | 0.326634 | | 2 1 | 3 2 | 18 | | 0.922327 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.028162 | | 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.066531 | | 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.047980 | | 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.033088 | | 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.051684 | | 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.049365 | | 2 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.029792 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.028134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198045 Printed all double excitations greater than 0.027896 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1445634417 3.9337713540 2 0.2352080446 6.4003364700 3 0.2789708353 7.5911825836 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.174839338504185 @@ 3 2 -104.084194735607966 @@ 3 3 -104.040431944841501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8680 % Double Excitation Contribution : 11.1320 % ||T1||/||T2|| : 2.8254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.873017 | | 3 1 | 2 2 | 17 | | 0.352335 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.138955 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.129092 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.137675 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.130762 | | 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.075955 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.068315 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.074717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.188540 Printed all double excitations greater than 0.066729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0824 % Double Excitation Contribution : 9.9176 % ||T1||/||T2|| : 3.0138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.363657 | | 3 1 | 2 2 | 17 | | 0.860053 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.111120 | | 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.077262 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | -0.073127 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.072298 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.132234 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.092995 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.075309 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.142432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.189824 Printed all double excitations greater than 0.062984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7948 % Double Excitation Contribution : 9.2052 % ||T1||/||T2|| : 3.1406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 18 | | 0.940013 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | 0.063070 | | 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.111381 | | 3 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.093855 | | 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.134368 | | 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.065006 | | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.078624 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.061940 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.070005 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.064066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.190573 Printed all double excitations greater than 0.060680 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1201415808 3.2692187153 2 0.2178214712 5.9272237421 3 0.2576822996 7.0118920582 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.199261199352421 @@ 3 2 -104.101581308970296 @@ 3 3 -104.061720480587084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6080 % Double Excitation Contribution (+/-): 0.0224 % / 1.3696 % ||T1||/||T2|| : 8.4166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.807367 | | 3 1 | 2 2 | 17 | | 0.538955 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | -0.048841 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.044157 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.041480 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.048326 | | 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.027304 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.025023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8492 % Double Excitation Contribution (+/-): 0.0157 % / 2.1351 % ||T1||/||T2|| : 6.7450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.551771 | | 3 1 | 2 2 | 17 | | 0.741016 | | 3 1 | 3 2 | 18 | | -0.274714 | | 3 1 | 4 2 | 19 | | 0.217904 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.039701 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.043976 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | 0.043994 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | 0.051691 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.055337 | | 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | 0.032748 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.048599 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.046541 | | 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.031613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.197838 Printed all double excitations greater than 0.029331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0546 % Double Excitation Contribution (+/-): 0.0267 % / 1.9187 % ||T1||/||T2|| : 7.0995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 17 | | 0.326634 | | 3 1 | 3 2 | 18 | | 0.922327 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.028162 | | 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.066531 | | 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.047980 | | 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.033088 | | 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.051684 | | 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.049365 | | 3 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.029792 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.028134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198045 Printed all double excitations greater than 0.027896 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2681224843 7.2959839357 2 0.4007650917 10.9053728883 3 0.5098203387 13.8729171133 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.051280295872289 @@ 4 2 -103.918637688469971 @@ 4 3 -103.809582441514138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3060 % Double Excitation Contribution : 14.6940 % ||T1||/||T2|| : 2.4095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.918930 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.092506 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.108091 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.108091 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.125478 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.122418 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.114651 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.123387 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.109596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.184722 Printed all double excitations greater than 0.076666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4576 % Double Excitation Contribution : 96.5424 % ||T1||/||T2|| : 0.1892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.173158 | | 4 1 | 3 2 | 9 | | 0.059827 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | -0.492161 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.419180 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | -0.419185 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.287374 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.212604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8689 Printed all single excitations greater than 0.037189 Printed all double excitations greater than 0.196512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7351 % Double Excitation Contribution : 96.2649 % ||T1||/||T2|| : 0.1970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.091910 | | 4 1 | 2 2 | 8 | | -0.110860 | | 4 1 | 3 2 | 9 | | 0.127994 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.533256 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.531494 | | 3 2 1 1 | 3 2 2 2 | 18 17 | 1042 | 0.297446 | | 3 2 1 1 | 4 2 2 2 | 19 17 | 1043 | -0.218128 | | 3 2 1 1 | 2 3 2 2 | 17 18 | 1105 | 0.297598 | | 3 2 1 1 | 2 4 2 2 | 17 19 | 1169 | -0.218161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.038653 Printed all double excitations greater than 0.196229 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2683943154 7.3033808348 2 0.3844259054 10.4607610119 3 0.4790041923 13.0343671151 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.051008464822274 @@ 4 2 -103.934976874781412 @@ 4 3 -103.840398587863703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0168 % Double Excitation Contribution (+/-): 0.0224 % / 1.9608 % ||T1||/||T2|| : 7.0302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.983443 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.059457 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.059223 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.037190 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | -0.064378 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.057192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0985 % Double Excitation Contribution (+/-): 0.0898 % / 99.8117 % ||T1||/||T2|| : 0.0314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.016977 | | 2 3 | 2 1 | 29 | | -0.013038 | | 3 2 | 1 1 | 13 | | 0.016977 | | 3 2 | 2 1 | 14 | | 0.013038 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | -0.491916 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | -0.440461 | | 3 2 1 1 | 3 1 2 2 | 18 16 | (-) 978 | 0.209276 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | -0.440461 | | 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | -0.343975 | | 3 2 1 1 | 1 3 2 2 | 16 18 | (-) 1104 | 0.209276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9148 Printed all single excitations greater than 0.006276 Printed all double excitations greater than 0.199901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0573 % Double Excitation Contribution (+/-): 0.0633 % / 95.8795 % ||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 2 | 7 | | 0.151016 | | 4 1 | 2 2 | 8 | | 0.063634 | | 4 1 | 3 2 | 9 | | -0.113193 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | 0.418374 | | 3 2 1 1 | 3 1 2 2 | 18 16 | (-) 978 | -0.410022 | | 3 2 1 1 | 4 1 2 2 | 19 16 | (-) 979 | 0.263217 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | -0.418374 | | 3 2 1 1 | 1 3 2 2 | 16 18 | (-) 1104 | 0.410022 | | 3 2 1 1 | 1 4 2 2 | 16 19 | (-) 1168 | -0.263217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.040285 Printed all double excitations greater than 0.195901 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -104.3194027801738315 Iter. 1: Coupled cluster CC3 energy : -104.3234201232429541 Iter. 2: Coupled cluster CC3 energy : -104.3236225892222251 Iter. 3: Coupled cluster CC3 energy : -104.3237977755984502 Iter. 4: Coupled cluster CC3 energy : -104.3237836179628744 Iter. 5: Coupled cluster CC3 energy : -104.3237824859334637 Iter. 6: Coupled cluster CC3 energy : -104.3237816184121556 Iter. 7: Coupled cluster CC3 energy : -104.3237816751573348 Iter. 8: Coupled cluster CC3 energy : -104.3237815752829363 Iter. 9: Coupled cluster CC3 energy : -104.3237816179964881 Iter. 10: Coupled cluster CC3 energy : -104.3237816441524615 Iter. 11: Coupled cluster CC3 energy : -104.3237816504141762 CC3 energy converged to within 0.10D-07 is -104.323781650414 Final 2-norm of the CC vector function: 1.85051648D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.0930859297 Total RSTAR energy: -104.3194027802 Total CC3 energy: -104.3237816504 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8890 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.226181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1248015406 3.3960226701 2 0.1953009296 5.3144086309 3 0.2242732540 6.1027856840 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.198980109855540 @@ 1 2 -104.128480720852210 @@ 1 3 -104.099508396364271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1917 % Double Excitation Contribution : 10.8083 % ||T1||/||T2|| : 2.8727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.889459 | | 1 1 | 3 2 | 31 | | 0.308562 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.150525 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.125602 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.128566 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.114206 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.126944 | | 1 1 1 1 | 7 1 2 2 | 35 29 | 624 | 0.073734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.188883 Printed all double excitations greater than 0.065752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7237 % Double Excitation Contribution : 9.2763 % ||T1||/||T2|| : 3.1273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.924777 | | 1 1 | 3 2 | 31 | | -0.195909 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.129125 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.134662 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.111473 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.154749 | | 1 1 1 1 | 7 2 2 2 | 35 30 | 625 | 0.074727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.190498 Printed all double excitations greater than 0.060914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7548 % Double Excitation Contribution : 9.2452 % ||T1||/||T2|| : 3.1331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.278229 | | 1 1 | 3 2 | 31 | | 0.719879 | | 1 1 | 4 2 | 32 | | -0.497466 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.126969 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | -0.103856 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.096739 | | 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | 0.069343 | | 1 1 1 1 | 4 3 2 2 | 32 31 | 527 | 0.068480 | | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.094148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.190531 Printed all double excitations greater than 0.060812 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= 0.224273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124803 3.396054 2 0.195302 5.314446 3 0.224274 6.102819 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 -104.099507173831057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1917 % Double Excitation Contribution : 10.8083 % ||T1||/||T2|| : 2.8727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.889459 | | 1 1 | 3 2 | 31 | | 0.308560 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.150525 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.125602 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.128566 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.114207 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.126944 | | 1 1 1 1 | 7 1 2 2 | 35 29 | 624 | 0.073734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.188883 Printed all double excitations greater than 0.065752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7237 % Double Excitation Contribution : 9.2763 % ||T1||/||T2|| : 3.1273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.924777 | | 1 1 | 3 2 | 31 | | -0.195908 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.129126 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.134662 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.111473 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.154749 | | 1 1 1 1 | 7 2 2 2 | 35 30 | 625 | 0.074727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.190498 Printed all double excitations greater than 0.060914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7548 % Double Excitation Contribution : 9.2452 % ||T1||/||T2|| : 3.1331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.278231 | | 1 1 | 3 2 | 31 | | 0.719878 | | 1 1 | 4 2 | 32 | | -0.497466 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.126969 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | -0.103856 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.096739 | | 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | 0.069343 | | 1 1 1 1 | 4 3 2 2 | 32 31 | 527 | 0.068480 | | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.094148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.190531 Printed all double excitations greater than 0.060812 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= 0.195302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124828 3.396746 2 0.195327 5.315124 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.128454441025013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2021 % Double Excitation Contribution : 10.7979 % ||T1||/||T2|| : 2.8742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.889505 | | 1 1 | 3 2 | 31 | | 0.308597 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.150420 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.125558 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.128458 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.114188 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.126902 | | 1 1 1 1 | 7 1 2 2 | 35 29 | 624 | 0.073694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.188894 Printed all double excitations greater than 0.065720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7297 % Double Excitation Contribution : 9.2703 % ||T1||/||T2|| : 3.1284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.924802 | | 1 1 | 3 2 | 31 | | -0.195929 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.129066 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.134618 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.111433 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.154722 | | 1 1 1 1 | 7 2 2 2 | 35 30 | 625 | 0.074691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.190504 Printed all double excitations greater than 0.060894 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124885 3.398305 Converged root to diff. -0.000057 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.198896219931029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2334 % Double Excitation Contribution : 10.7666 % ||T1||/||T2|| : 2.8789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.889677 | | 1 1 | 3 2 | 31 | | 0.308613 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.150161 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.125426 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.128151 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.114022 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.126795 | | 1 1 1 1 | 7 1 2 2 | 35 29 | 624 | 0.073530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.188927 Printed all double excitations greater than 0.065625 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.213522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1028768292 2.7994209268 2 0.1630190068 4.4359728268 3 0.2122834034 5.7765252511 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.220904821171331 @@ 1 2 -104.160762643640950 @@ 1 3 -104.111498247023036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8924 % Double Excitation Contribution (+/-): 0.0384 % / 1.0693 % ||T1||/||T2|| : 9.4491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.867474 | | 1 1 | 2 2 | 30 | | 0.225745 | | 1 1 | 3 2 | 31 | | 0.335426 | | 1 1 | 4 2 | 32 | | 0.208255 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.040466 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.051496 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.048423 | | 1 1 1 1 | 7 1 2 2 | 35 29 | (-) 624 | 0.032089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198889 Printed all double excitations greater than 0.021049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2418 % Double Excitation Contribution (+/-): 0.0419 % / 1.7164 % ||T1||/||T2|| : 7.4750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.223574 | | 1 1 | 2 2 | 30 | | 0.753268 | | 1 1 | 3 2 | 31 | | -0.246425 | | 1 1 | 4 2 | 32 | | 0.404338 | | 1 1 | 6 2 | 34 | | -0.289718 | | 1 1 | 7 2 | 35 | | 0.211144 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.066506 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.044937 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.031127 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.030760 | | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.029805 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.043835 | | 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | 0.031344 | | 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | -0.032759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198234 Printed all double excitations greater than 0.026520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1309 % Double Excitation Contribution (+/-): 0.0571 % / 1.8120 % ||T1||/||T2|| : 7.2457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.505920 | | 1 1 | 4 2 | 32 | | -0.791674 | | 1 1 | 7 2 | 35 | | -0.293021 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.030658 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.059717 | | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.071334 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.041754 | | 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | 0.029503 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.036336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198122 Printed all double excitations greater than 0.027343 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= 0.212283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102877 2.799427 2 0.163019 4.435978 3 0.212284 5.776533 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 -104.111497950802288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8924 % Double Excitation Contribution (+/-): 0.0384 % / 1.0693 % ||T1||/||T2|| : 9.4491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.867474 | | 1 1 | 2 2 | 30 | | 0.225745 | | 1 1 | 3 2 | 31 | | 0.335426 | | 1 1 | 4 2 | 32 | | 0.208254 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.040466 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.051496 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.048423 | | 1 1 1 1 | 7 1 2 2 | 35 29 | (-) 624 | 0.032089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198889 Printed all double excitations greater than 0.021049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2418 % Double Excitation Contribution (+/-): 0.0419 % / 1.7164 % ||T1||/||T2|| : 7.4750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.223577 | | 1 1 | 2 2 | 30 | | 0.753266 | | 1 1 | 3 2 | 31 | | -0.246426 | | 1 1 | 4 2 | 32 | | 0.404339 | | 1 1 | 6 2 | 34 | | -0.289717 | | 1 1 | 7 2 | 35 | | 0.211144 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.066506 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.044938 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.031127 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.030761 | | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.029805 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.043835 | | 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | 0.031343 | | 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | -0.032759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198234 Printed all double excitations greater than 0.026520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1309 % Double Excitation Contribution (+/-): 0.0571 % / 1.8120 % ||T1||/||T2|| : 7.2457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.505920 | | 1 1 | 4 2 | 32 | | -0.791673 | | 1 1 | 7 2 | 35 | | -0.293021 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.030658 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.059717 | | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.071334 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.041754 | | 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | 0.029503 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.036336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198122 Printed all double excitations greater than 0.027343 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= 0.163019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102886 2.799660 2 0.163026 4.436174 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.160755253202538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8924 % Double Excitation Contribution (+/-): 0.0384 % / 1.0693 % ||T1||/||T2|| : 9.4489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.867481 | | 1 1 | 2 2 | 30 | | 0.225726 | | 1 1 | 3 2 | 31 | | 0.335432 | | 1 1 | 4 2 | 32 | | 0.208244 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.040468 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.051497 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.048424 | | 1 1 1 1 | 7 1 2 2 | 35 29 | (-) 624 | 0.032090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198889 Printed all double excitations greater than 0.021049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2416 % Double Excitation Contribution (+/-): 0.0419 % / 1.7165 % ||T1||/||T2|| : 7.4746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.223679 | | 1 1 | 2 2 | 30 | | 0.753242 | | 1 1 | 3 2 | 31 | | -0.246466 | | 1 1 | 4 2 | 32 | | 0.404316 | | 1 1 | 6 2 | 34 | | -0.289703 | | 1 1 | 7 2 | 35 | | 0.211134 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.066511 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.044944 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.031133 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.030762 | | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.029804 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.043834 | | 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | 0.031343 | | 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | -0.032762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198234 Printed all double excitations greater than 0.026521 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.102886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102920 2.800588 Converged root to diff. -0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.220861915899775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8952 % Double Excitation Contribution (+/-): 0.0382 % / 1.0666 % ||T1||/||T2|| : 9.4611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.867503 | | 1 1 | 2 2 | 30 | | 0.225717 | | 1 1 | 3 2 | 31 | | 0.335451 | | 1 1 | 4 2 | 32 | | 0.208215 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.040409 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.051422 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.048388 | | 1 1 1 1 | 7 1 2 2 | 35 29 | (-) 624 | 0.032033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.021022 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.278971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1416301445 3.8539522765 2 0.2326806211 6.3315617776 3 0.2759825139 7.5098662222 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.182151505959453 @@ 2 2 -104.091101029362946 @@ 2 3 -104.047799136467361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2902 % Double Excitation Contribution : 12.7098 % ||T1||/||T2|| : 2.6207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.864110 | | 2 1 | 2 2 | 17 | | 0.351999 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.148386 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.135587 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.148744 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.137258 | | 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.089083 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.074322 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.080668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.186858 Printed all double excitations greater than 0.071302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6019 % Double Excitation Contribution : 11.3981 % ||T1||/||T2|| : 2.7881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.363586 | | 2 1 | 2 2 | 17 | | 0.851878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.117451 | | 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.089808 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | -0.076037 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.075618 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.143833 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.099216 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.081465 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.154073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.188257 Printed all double excitations greater than 0.067522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2258 % Double Excitation Contribution : 10.7742 % ||T1||/||T2|| : 2.8777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 18 | | 0.932012 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.116987 | | 2 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.104381 | | 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.139321 | | 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.076867 | | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.092248 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.072705 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.082820 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.073917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.188919 Printed all double excitations greater than 0.065648 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= 0.275983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141633 3.854021 2 0.232683 6.331622 3 0.275985 7.509943 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 -104.047796330495544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2902 % Double Excitation Contribution : 12.7098 % ||T1||/||T2|| : 2.6207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.864112 | | 2 1 | 2 2 | 17 | | 0.351996 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.148386 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.135587 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.148744 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.137259 | | 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.089083 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.074321 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.080667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.186858 Printed all double excitations greater than 0.071302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6019 % Double Excitation Contribution : 11.3981 % ||T1||/||T2|| : 2.7881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.363584 | | 2 1 | 2 2 | 17 | | 0.851879 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.117451 | | 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.089808 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | -0.076037 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.075618 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.143833 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.099216 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.081464 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.154073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.188257 Printed all double excitations greater than 0.067522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2258 % Double Excitation Contribution : 10.7742 % ||T1||/||T2|| : 2.8777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 18 | | 0.932012 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.116987 | | 2 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.104381 | | 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.139321 | | 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.076867 | | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.092248 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.072705 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.082820 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.073917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.188919 Printed all double excitations greater than 0.065648 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= 0.232683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141672 3.855082 2 0.232718 6.332570 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.091063985491388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3064 % Double Excitation Contribution : 12.6936 % ||T1||/||T2|| : 2.6226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.864214 | | 2 1 | 2 2 | 17 | | 0.351976 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.148255 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.135509 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.148666 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.137203 | | 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.089014 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.074250 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.080627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.186876 Printed all double excitations greater than 0.071256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6151 % Double Excitation Contribution : 11.3849 % ||T1||/||T2|| : 2.7899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.363563 | | 2 1 | 2 2 | 17 | | 0.851962 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.117412 | | 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.089734 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | -0.075979 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.075589 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.143720 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.099180 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.081388 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.153998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.188271 Printed all double excitations greater than 0.067483 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141750 3.857205 Converged root to diff. -0.000078 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -104.182031982729995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3465 % Double Excitation Contribution : 12.6535 % ||T1||/||T2|| : 2.6274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.864438 | | 2 1 | 2 2 | 17 | | 0.351996 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.147965 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.135368 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.148418 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.137072 | | 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.088720 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.074068 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.080505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.186919 Printed all double excitations greater than 0.071143 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.257682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1190581766 3.2397377877 2 0.2159547665 5.8764281244 3 0.2561558487 6.9703552172 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.204723473782565 @@ 2 2 -104.107826883869123 @@ 2 3 -104.067625801691634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3669 % Double Excitation Contribution (+/-): 0.0243 % / 1.6088 % ||T1||/||T2|| : 7.7610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.809777 | | 2 1 | 2 2 | 17 | | 0.534384 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | -0.053366 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.047427 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.045938 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.051568 | | 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.032075 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.027620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198360 Printed all double excitations greater than 0.025559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5148 % Double Excitation Contribution (+/-): 0.0171 % / 2.4681 % ||T1||/||T2|| : 6.2640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.540941 | | 2 1 | 2 2 | 17 | | 0.748924 | | 2 1 | 3 2 | 18 | | -0.269162 | | 2 1 | 4 2 | 19 | | 0.217523 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.042116 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.046775 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | 0.046427 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | 0.056988 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.058164 | | 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | 0.038984 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.052589 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.049286 | | 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.034363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.197499 Printed all double excitations greater than 0.031529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7187 % Double Excitation Contribution (+/-): 0.0289 % / 2.2524 % ||T1||/||T2|| : 6.5447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 17 | | 0.316589 | | 2 1 | 3 2 | 18 | | 0.924129 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.072426 | | 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.051614 | | 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.036022 | | 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.056520 | | 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.052777 | | 2 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.034921 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.030299 | | 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.030371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197705 Printed all double excitations greater than 0.030208 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= 0.256156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119058 3.239745 2 0.215955 5.876438 3 0.256156 6.970361 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 -104.067625575598171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3669 % Double Excitation Contribution (+/-): 0.0243 % / 1.6088 % ||T1||/||T2|| : 7.7610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.809777 | | 2 1 | 2 2 | 17 | | 0.534385 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | -0.053366 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.047427 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.045938 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.051568 | | 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.032075 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.027620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198360 Printed all double excitations greater than 0.025559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5148 % Double Excitation Contribution (+/-): 0.0171 % / 2.4681 % ||T1||/||T2|| : 6.2640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.540942 | | 2 1 | 2 2 | 17 | | 0.748924 | | 2 1 | 3 2 | 18 | | -0.269164 | | 2 1 | 4 2 | 19 | | 0.217523 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.042116 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.046775 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | 0.046427 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | 0.056988 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.058164 | | 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | 0.038984 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.052589 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.049286 | | 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.034363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.197499 Printed all double excitations greater than 0.031529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7186 % Double Excitation Contribution (+/-): 0.0289 % / 2.2524 % ||T1||/||T2|| : 6.5447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 17 | | 0.316590 | | 2 1 | 3 2 | 18 | | 0.924129 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.072426 | | 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.051614 | | 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.036022 | | 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.056520 | | 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.052777 | | 2 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.034921 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.030299 | | 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.030371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197705 Printed all double excitations greater than 0.030208 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= 0.215955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119066 3.239940 2 0.215964 5.876687 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.107817386090176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3669 % Double Excitation Contribution (+/-): 0.0243 % / 1.6088 % ||T1||/||T2|| : 7.7610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.809772 | | 2 1 | 2 2 | 17 | | 0.534391 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | -0.053366 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.047427 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.045937 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.051568 | | 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.032074 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.027620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198360 Printed all double excitations greater than 0.025558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5148 % Double Excitation Contribution (+/-): 0.0171 % / 2.4681 % ||T1||/||T2|| : 6.2640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.540953 | | 2 1 | 2 2 | 17 | | 0.748917 | | 2 1 | 3 2 | 18 | | -0.269162 | | 2 1 | 4 2 | 19 | | 0.217521 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.042116 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.046776 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | 0.046428 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | 0.056989 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.058165 | | 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | 0.038984 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.052589 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.049285 | | 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.034363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.197499 Printed all double excitations greater than 0.031529 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119117 3.241343 Converged root to diff. -0.000052 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -104.204664490790989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3730 % Double Excitation Contribution (+/-): 0.0241 % / 1.6028 % ||T1||/||T2|| : 7.7758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.809810 | | 2 1 | 2 2 | 17 | | 0.534402 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | -0.053216 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.047345 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.045872 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.051507 | | 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.032004 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.027546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198366 Printed all double excitations greater than 0.025511 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.278971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1416301445 3.8539522765 2 0.2326806211 6.3315617776 3 0.2759825139 7.5098662222 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.182151505959453 @@ 3 2 -104.091101029362960 @@ 3 3 -104.047799136467361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2902 % Double Excitation Contribution : 12.7098 % ||T1||/||T2|| : 2.6207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.864110 | | 3 1 | 2 2 | 17 | | 0.351999 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.148386 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.135587 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.148744 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.137258 | | 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.089083 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.074322 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.080668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.186858 Printed all double excitations greater than 0.071302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6019 % Double Excitation Contribution : 11.3981 % ||T1||/||T2|| : 2.7881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.363586 | | 3 1 | 2 2 | 17 | | 0.851878 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.117451 | | 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.089808 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | -0.076037 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.075618 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.143833 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.099216 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.081465 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.154073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.188257 Printed all double excitations greater than 0.067522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2258 % Double Excitation Contribution : 10.7742 % ||T1||/||T2|| : 2.8777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 18 | | 0.932012 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.116987 | | 3 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.104381 | | 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.139321 | | 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.076867 | | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.092248 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.072705 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.082820 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.073917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.188919 Printed all double excitations greater than 0.065648 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= 0.275983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141633 3.854021 2 0.232683 6.331622 3 0.275985 7.509943 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 -104.047796330495558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2902 % Double Excitation Contribution : 12.7098 % ||T1||/||T2|| : 2.6207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.864112 | | 3 1 | 2 2 | 17 | | 0.351996 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.148386 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.135587 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.148744 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.137259 | | 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.089083 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.074321 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.080667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.186858 Printed all double excitations greater than 0.071302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6019 % Double Excitation Contribution : 11.3981 % ||T1||/||T2|| : 2.7881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.363584 | | 3 1 | 2 2 | 17 | | 0.851879 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.117451 | | 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.089808 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | -0.076037 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.075618 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.143833 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.099216 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.081464 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.154073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.188257 Printed all double excitations greater than 0.067522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2258 % Double Excitation Contribution : 10.7742 % ||T1||/||T2|| : 2.8777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 18 | | 0.932012 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.116987 | | 3 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.104381 | | 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.139321 | | 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.076867 | | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.092248 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.072705 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.082820 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.073917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.188919 Printed all double excitations greater than 0.065648 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= 0.232683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141672 3.855082 2 0.232718 6.332570 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.091063985491402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3064 % Double Excitation Contribution : 12.6936 % ||T1||/||T2|| : 2.6226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.864214 | | 3 1 | 2 2 | 17 | | 0.351976 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.148255 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.135509 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.148666 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.137203 | | 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.089014 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.074250 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.080627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.186876 Printed all double excitations greater than 0.071256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6151 % Double Excitation Contribution : 11.3849 % ||T1||/||T2|| : 2.7899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.363563 | | 3 1 | 2 2 | 17 | | 0.851962 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.117412 | | 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.089734 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | -0.075979 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.075589 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.143720 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.099180 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.081388 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.153998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.188271 Printed all double excitations greater than 0.067483 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141750 3.857205 Converged root to diff. -0.000078 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -104.182031982729995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3465 % Double Excitation Contribution : 12.6535 % ||T1||/||T2|| : 2.6274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.864438 | | 3 1 | 2 2 | 17 | | 0.351996 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.147965 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.135368 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.148418 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.137072 | | 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.088720 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.074068 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.080505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.186919 Printed all double excitations greater than 0.071143 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.257682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1190581766 3.2397377877 2 0.2159547665 5.8764281244 3 0.2561558487 6.9703552172 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.204723473782551 @@ 3 2 -104.107826883869151 @@ 3 3 -104.067625801691619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3669 % Double Excitation Contribution (+/-): 0.0243 % / 1.6088 % ||T1||/||T2|| : 7.7610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.809777 | | 3 1 | 2 2 | 17 | | 0.534384 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | -0.053366 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.047427 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.045938 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.051568 | | 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.032075 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.027620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198360 Printed all double excitations greater than 0.025559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5148 % Double Excitation Contribution (+/-): 0.0171 % / 2.4681 % ||T1||/||T2|| : 6.2640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.540941 | | 3 1 | 2 2 | 17 | | 0.748924 | | 3 1 | 3 2 | 18 | | -0.269162 | | 3 1 | 4 2 | 19 | | 0.217523 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.042116 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.046775 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | 0.046427 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | 0.056988 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.058164 | | 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | 0.038984 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.052589 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.049286 | | 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.034363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.197499 Printed all double excitations greater than 0.031529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7187 % Double Excitation Contribution (+/-): 0.0289 % / 2.2524 % ||T1||/||T2|| : 6.5447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 17 | | 0.316589 | | 3 1 | 3 2 | 18 | | 0.924129 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.072426 | | 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.051614 | | 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.036022 | | 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.056520 | | 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.052777 | | 3 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.034921 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.030299 | | 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.030371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197705 Printed all double excitations greater than 0.030208 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= 0.256156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119058 3.239745 2 0.215955 5.876438 3 0.256156 6.970361 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 -104.067625575598157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3669 % Double Excitation Contribution (+/-): 0.0243 % / 1.6088 % ||T1||/||T2|| : 7.7610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.809777 | | 3 1 | 2 2 | 17 | | 0.534385 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | -0.053366 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.047427 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.045938 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.051568 | | 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.032075 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.027620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198360 Printed all double excitations greater than 0.025559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5148 % Double Excitation Contribution (+/-): 0.0171 % / 2.4681 % ||T1||/||T2|| : 6.2640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.540942 | | 3 1 | 2 2 | 17 | | 0.748924 | | 3 1 | 3 2 | 18 | | -0.269164 | | 3 1 | 4 2 | 19 | | 0.217523 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.042116 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.046775 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | 0.046427 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | 0.056988 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.058164 | | 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | 0.038984 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.052589 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.049286 | | 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.034363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.197499 Printed all double excitations greater than 0.031529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7186 % Double Excitation Contribution (+/-): 0.0289 % / 2.2524 % ||T1||/||T2|| : 6.5447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 17 | | 0.316590 | | 3 1 | 3 2 | 18 | | 0.924129 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.072426 | | 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.051614 | | 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.036022 | | 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.056520 | | 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.052777 | | 3 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.034921 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.030299 | | 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.030371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197705 Printed all double excitations greater than 0.030208 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= 0.215955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119066 3.239940 2 0.215964 5.876687 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.107817386090204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3669 % Double Excitation Contribution (+/-): 0.0243 % / 1.6088 % ||T1||/||T2|| : 7.7610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.809772 | | 3 1 | 2 2 | 17 | | 0.534391 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | -0.053366 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.047427 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.045937 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.051568 | | 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.032074 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.027620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198360 Printed all double excitations greater than 0.025558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5148 % Double Excitation Contribution (+/-): 0.0171 % / 2.4681 % ||T1||/||T2|| : 6.2640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.540953 | | 3 1 | 2 2 | 17 | | 0.748917 | | 3 1 | 3 2 | 18 | | -0.269162 | | 3 1 | 4 2 | 19 | | 0.217521 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.042116 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.046776 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | 0.046428 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | 0.056989 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.058165 | | 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | 0.038984 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.052589 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.049285 | | 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.034363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.197499 Printed all double excitations greater than 0.031529 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119117 3.241343 Converged root to diff. -0.000052 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -104.204664490790989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3730 % Double Excitation Contribution (+/-): 0.0241 % / 1.6028 % ||T1||/||T2|| : 7.7758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.809810 | | 3 1 | 2 2 | 17 | | 0.534402 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | -0.053216 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.047345 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.045872 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.051507 | | 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.032004 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.027546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198366 Printed all double excitations greater than 0.025511 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.509820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2649519105 7.2097082343 2 0.3828130015 10.4168716634 3 0.4610553074 12.5459531108 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.058829739895515 @@ 4 2 -103.940968648951426 @@ 4 3 -103.862726343047996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1052 % Double Excitation Contribution : 16.8948 % ||T1||/||T2|| : 2.2179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.906864 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.104188 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.120152 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.120151 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.136935 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.129141 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.118882 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.130446 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.113901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.182324 Printed all double excitations greater than 0.082207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3616 % Double Excitation Contribution : 96.6384 % ||T1||/||T2|| : 0.1865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.173373 | | 4 1 | 3 2 | 9 | | 0.052261 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | -0.491795 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.422436 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | -0.422437 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.294306 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.221148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8758 Printed all single excitations greater than 0.036670 Printed all double excitations greater than 0.196610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0190 % Double Excitation Contribution : 99.9810 % ||T1||/||T2|| : 0.0138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.009166 | | 2 3 | 3 1 | 30 | | 0.003034 | | 3 2 | 1 1 | 13 | | -0.009168 | | 3 2 | 3 1 | 15 | | -0.003037 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.447590 | | 3 2 1 1 | 3 1 2 2 | 18 16 | 978 | 0.413232 | | 3 2 1 1 | 4 1 2 2 | 19 16 | 979 | -0.277067 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.447600 | | 3 2 1 1 | 1 3 2 2 | 16 18 | 1104 | -0.413276 | | 3 2 1 1 | 1 4 2 2 | 16 19 | 1168 | 0.277093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.002756 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= 0.461055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265004 7.211123 2 0.383102 10.424741 3 0.461314 12.553003 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= 0.461314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265004 7.211117 2 0.383101 10.424700 3 0.461313 12.552967 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -103.862468601400309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1350 % Double Excitation Contribution : 16.8650 % ||T1||/||T2|| : 2.2202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.907030 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.103962 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.119935 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.119935 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.136738 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.129133 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.118872 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.130382 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.113891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.182357 Printed all double excitations greater than 0.082134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3581 % Double Excitation Contribution : 96.6419 % ||T1||/||T2|| : 0.1864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.173223 | | 4 1 | 3 2 | 9 | | 0.052356 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | -0.491621 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.422391 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | -0.422392 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.294333 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.221119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8757 Printed all single excitations greater than 0.036650 Printed all double excitations greater than 0.196613 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 : 0.0191 % Double Excitation Contribution : 99.9809 % ||T1||/||T2|| : 0.0138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.009187 | | 2 3 | 3 1 | 30 | | 0.003042 | | 3 2 | 1 1 | 13 | | -0.009187 | | 3 2 | 3 1 | 15 | | -0.003041 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.447491 | | 3 2 1 1 | 3 1 2 2 | 18 16 | 978 | 0.413343 | | 3 2 1 1 | 4 1 2 2 | 19 16 | 979 | -0.277139 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.447491 | | 3 2 1 1 | 1 3 2 2 | 16 18 | 1104 | -0.413345 | | 3 2 1 1 | 1 4 2 2 | 16 19 | 1168 | 0.277150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.002762 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= 0.383101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265083 7.213264 2 0.383544 10.436763 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= 0.383544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265082 7.213253 2 0.383542 10.436696 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -103.940240104133053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1929 % Double Excitation Contribution : 16.8071 % ||T1||/||T2|| : 2.2248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.907350 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.103589 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.119573 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.119573 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.136417 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.129030 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.118825 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.130173 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.113822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.182420 Printed all double excitations greater than 0.081993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3556 % Double Excitation Contribution : 96.6444 % ||T1||/||T2|| : 0.1863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.173054 | | 4 1 | 3 2 | 9 | | 0.052601 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | -0.491310 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.422271 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | -0.422271 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.294367 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.221008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8753 Printed all single excitations greater than 0.036637 Printed all double excitations greater than 0.196616 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265197 7.216390 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265197 7.216387 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 -104.058584298663604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2661 % Double Excitation Contribution : 16.7339 % ||T1||/||T2|| : 2.2307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.907753 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.103122 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.119130 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.119130 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.136037 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.128847 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.118741 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.129927 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.113727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.182501 Printed all double excitations greater than 0.081814 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.479004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2666039893 7.2546635842 2 0.3671232376 9.9899314718 3 0.4637192407 12.6184424229 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.057177661134361 @@ 4 2 -103.956658412776832 @@ 4 3 -103.860062409763927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6670 % Double Excitation Contribution (+/-): 0.0245 % / 2.3085 % ||T1||/||T2|| : 6.4702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.981781 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.065572 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.063193 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.043754 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | -0.070275 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.061367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.197653 Printed all double excitations greater than 0.030548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0802 % Double Excitation Contribution (+/-): 0.0923 % / 99.8274 % ||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 | 28 | | -0.015203 | | 2 3 | 2 1 | 29 | | -0.011999 | | 3 2 | 1 1 | 13 | | 0.015203 | | 3 2 | 2 1 | 14 | | 0.011999 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | -0.495817 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | -0.446812 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | -0.446812 | | 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | -0.352348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8775 Printed all single excitations greater than 0.005665 Printed all double excitations greater than 0.199920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9437 % Double Excitation Contribution (+/-): 0.0671 % / 95.9892 % ||T1||/||T2|| : 0.2026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.156767 | | 4 1 | 2 2 | 8 | | 0.054804 | | 4 1 | 3 2 | 9 | | -0.105393 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | 0.421536 | | 3 2 1 1 | 3 1 2 2 | 18 16 | (-) 978 | -0.402131 | | 3 2 1 1 | 4 1 2 2 | 19 16 | (-) 979 | 0.263751 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | -0.421536 | | 3 2 1 1 | 1 3 2 2 | 16 18 | (-) 1104 | 0.402131 | | 3 2 1 1 | 1 4 2 2 | 16 19 | (-) 1168 | -0.263751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9255 Printed all single excitations greater than 0.039717 Printed all double excitations greater than 0.196017 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= 0.463719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266607 7.254752 2 0.367213 9.992362 3 0.463798 12.620577 Converged root to diff. -0.000078 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -103.859983964967483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6671 % Double Excitation Contribution (+/-): 0.0245 % / 2.3083 % ||T1||/||T2|| : 6.4704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.981782 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.065571 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.063193 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.043754 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | -0.070272 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.061366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.197653 Printed all double excitations greater than 0.030547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0803 % Double Excitation Contribution (+/-): 0.0923 % / 99.8273 % ||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 | 28 | | -0.015211 | | 2 3 | 2 1 | 29 | | -0.012005 | | 3 2 | 1 1 | 13 | | 0.015211 | | 3 2 | 2 1 | 14 | | 0.012005 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | -0.495801 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | -0.446805 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | -0.446805 | | 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | -0.352306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8775 Printed all single excitations greater than 0.005668 Printed all double excitations greater than 0.199920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9430 % Double Excitation Contribution (+/-): 0.0671 % / 95.9899 % ||T1||/||T2|| : 0.2026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.156746 | | 4 1 | 2 2 | 8 | | 0.054802 | | 4 1 | 3 2 | 9 | | -0.105392 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | 0.421537 | | 3 2 1 1 | 3 1 2 2 | 18 16 | (-) 978 | -0.402132 | | 3 2 1 1 | 4 1 2 2 | 19 16 | (-) 979 | 0.263752 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | -0.421537 | | 3 2 1 1 | 1 3 2 2 | 16 18 | (-) 1104 | 0.402132 | | 3 2 1 1 | 1 4 2 2 | 16 19 | (-) 1168 | -0.263752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9255 Printed all single excitations greater than 0.039714 Printed all double excitations greater than 0.196017 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= 0.367213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266661 7.256226 2 0.367756 10.007140 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= 0.367756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266661 7.256224 2 0.367753 10.007060 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -103.956028960903822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6741 % Double Excitation Contribution (+/-): 0.0244 % / 2.3015 % ||T1||/||T2|| : 6.4802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.981817 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.065498 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.063123 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.043666 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | -0.070125 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.061286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.197660 Printed all double excitations greater than 0.030502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0811 % Double Excitation Contribution (+/-): 0.0925 % / 99.8265 % ||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 | 28 | | -0.015287 | | 2 3 | 2 1 | 29 | | -0.012049 | | 3 2 | 1 1 | 13 | | 0.015287 | | 3 2 | 2 1 | 14 | | 0.012049 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | -0.495349 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | -0.446550 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | -0.446550 | | 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | -0.352139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8769 Printed all single excitations greater than 0.005694 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= 0.266661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266727 7.258005 Converged root to diff. -0.000065 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -104.057054866367920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6854 % Double Excitation Contribution (+/-): 0.0244 % / 2.2902 % ||T1||/||T2|| : 6.4964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.981874 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.065337 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.063020 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.043497 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | -0.069887 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.061161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.197672 Printed all double excitations greater than 0.030428 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -104.0930859297 Total MP2 energy: -104.3013931410 Total CC2 energy: -104.3031365472 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1319184 | 3.58968 | 28952.731 | 95.55 | | ^1A1 | 2 | 0.2030223 | 5.52452 | 44558.237 | 96.93 | | ^1A1 | 3 | 0.2288280 | 6.22673 | 50221.950 | 96.29 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1023520 | 2.78514 | 22463.660 | 99.62 | | ^3A1 | 2 | 0.1651990 | 4.49529 | 36256.983 | 99.44 | | ^3A1 | 3 | 0.2152283 | 5.85666 | 47237.141 | 99.46 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1511264 | 4.11236 | 33168.410 | 94.99 | | ^1B1 | 2 | 0.2402042 | 6.53629 | 52718.735 | 95.53 | | ^1B1 | 3 | 0.2843116 | 7.73651 | 62399.187 | 96.06 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1211849 | 3.29761 | 26597.011 | 99.54 | | ^3B1 | 2 | 0.2210329 | 6.01461 | 48511.112 | 99.14 | | ^3B1 | 3 | 0.2619512 | 7.12806 | 57491.650 | 99.42 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1511264 | 4.11236 | 33168.410 | 94.99 | | ^1B2 | 2 | 0.2402042 | 6.53629 | 52718.735 | 95.53 | | ^1B2 | 3 | 0.2843116 | 7.73651 | 62399.187 | 96.06 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1211849 | 3.29761 | 26597.011 | 99.54 | | ^3B2 | 2 | 0.2210329 | 6.01461 | 48511.112 | 99.14 | | ^3B2 | 3 | 0.2619512 | 7.12806 | 57491.650 | 99.42 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2800101 | 7.61946 | 61455.113 | 94.76 | | ^1A2 | 2 | 0.5708436 | 15.53344 | 125285.679 | 0.53 | | ^1A2 | 3 | 0.6266939 | 17.05321 | 137543.412 | 93.27 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2733268 | 7.43760 | 59988.301 | 99.48 | | ^3A2 | 2 | 0.5700018 | 15.51054 | 125100.935 | 0.02 | | ^3A2 | 3 | 0.6197566 | 16.86444 | 136020.860 | 99.21 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.1712181951 2 ^1A1 -104.1001142788 3 ^1A1 -104.0743085043 1 ^3A1 -104.2007845784 2 ^3A1 -104.1379375775 3 ^3A1 -104.0879082943 1 ^1B1 -104.1520101512 2 ^1B1 -104.0629323140 3 ^1B1 -104.0188249273 1 ^3B1 -104.1819516489 2 ^3B1 -104.0821036555 3 ^3B1 -104.0411853140 1 ^1B2 -104.1520101512 2 ^1B2 -104.0629323140 3 ^1B2 -104.0188249273 1 ^3B2 -104.1819516489 2 ^3B2 -104.0821036555 3 ^3B2 -104.0411853140 1 ^1A2 -104.0231264483 2 ^1A2 -103.7322929841 3 ^1A2 -103.6764426425 1 ^3A2 -104.0298097335 2 ^3A2 -103.7331347427 3 ^3A2 -103.6833798998 Total SCF energy: -104.0930859297 Total RSTAR energy: -104.3031365472 Total CCSD energy: -104.3194027802 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1272546 | 3.46277 | 27929.157 | 90.68 | | ^1A1 | 2 | 0.1980928 | 5.39038 | 43476.341 | 91.83 | | ^1A1 | 3 | 0.2261808 | 6.15469 | 49640.949 | 92.14 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1034909 | 2.81613 | 22713.616 | 99.05 | | ^3A1 | 2 | 0.1639476 | 4.46124 | 35982.344 | 98.50 | | ^3A1 | 3 | 0.2135220 | 5.81023 | 46862.667 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1445634 | 3.93377 | 31728.008 | 88.87 | | ^1B1 | 2 | 0.2352080 | 6.40034 | 51622.198 | 90.08 | | ^1B1 | 3 | 0.2789708 | 7.59118 | 61227.021 | 90.79 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1201416 | 3.26922 | 26368.029 | 98.61 | | ^3B1 | 2 | 0.2178215 | 5.92722 | 47806.287 | 97.85 | | ^3B1 | 3 | 0.2576823 | 7.01189 | 56554.727 | 98.05 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1445634 | 3.93377 | 31728.008 | 88.87 | | ^1B2 | 2 | 0.2352080 | 6.40034 | 51622.198 | 90.08 | | ^1B2 | 3 | 0.2789708 | 7.59118 | 61227.021 | 90.79 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1201416 | 3.26922 | 26368.029 | 98.61 | | ^3B2 | 2 | 0.2178215 | 5.92722 | 47806.287 | 97.85 | | ^3B2 | 3 | 0.2576823 | 7.01189 | 56554.727 | 98.05 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2681225 | 7.29598 | 58846.083 | 85.31 | | ^1A2 | 2 | 0.4007651 | 10.90537 | 87957.770 | 3.46 | | ^1A2 | 3 | 0.5098203 | 13.87292 | 111892.630 | 3.74 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2683943 | 7.30338 | 58905.743 | 98.02 | | ^3A2 | 2 | 0.3844259 | 10.46076 | 84371.733 | 0.10 | | ^3A2 | 3 | 0.4790042 | 13.03437 | 105129.268 | 4.06 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.1921481742 2 ^1A1 -104.1213099950 3 ^1A1 -104.0932219729 1 ^3A1 -104.2159119300 2 ^3A1 -104.1554551552 3 ^3A1 -104.1058807556 1 ^1B1 -104.1748393385 2 ^1B1 -104.0841947356 3 ^1B1 -104.0404319448 1 ^3B1 -104.1992611994 2 ^3B1 -104.1015813090 3 ^3B1 -104.0617204806 1 ^1B2 -104.1748393385 2 ^1B2 -104.0841947356 3 ^1B2 -104.0404319448 1 ^3B2 -104.1992611994 2 ^3B2 -104.1015813090 3 ^3B2 -104.0617204806 1 ^1A2 -104.0512802959 2 ^1A2 -103.9186376885 3 ^1A2 -103.8095824415 1 ^3A2 -104.0510084648 2 ^3A2 -103.9349768748 3 ^3A2 -103.8403985879 Total SCF energy: -104.0930859297 Total RSTAR energy: -104.3194027802 Total CC3 energy: -104.3237816504 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1248854 | 3.39831 | 27409.184 | 89.23 | | ^1A1 | 2 | 0.1953272 | 5.31512 | 42869.367 | 90.73 | | ^1A1 | 3 | 0.2242745 | 6.10282 | 49222.558 | 90.75 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1029197 | 2.80059 | 22588.271 | 98.90 | | ^3A1 | 2 | 0.1630264 | 4.43617 | 35780.158 | 98.24 | | ^3A1 | 3 | 0.2122837 | 5.77653 | 46590.886 | 98.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1417497 | 3.85720 | 31110.456 | 87.35 | | ^1B1 | 2 | 0.2327177 | 6.33257 | 51075.623 | 88.62 | | ^1B1 | 3 | 0.2759853 | 7.50994 | 60571.776 | 89.23 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1191172 | 3.24134 | 26143.194 | 98.37 | | ^3B1 | 2 | 0.2159643 | 5.87669 | 47398.677 | 97.51 | | ^3B1 | 3 | 0.2561561 | 6.97036 | 56219.760 | 97.72 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1417497 | 3.85720 | 31110.456 | 87.35 | | ^1B2 | 2 | 0.2327177 | 6.33257 | 51075.623 | 88.62 | | ^1B2 | 3 | 0.2759853 | 7.50994 | 60571.776 | 89.23 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1191172 | 3.24134 | 26143.194 | 98.37 | | ^3B2 | 2 | 0.2159643 | 5.87669 | 47398.677 | 97.51 | | ^3B2 | 3 | 0.2561561 | 6.97036 | 56219.760 | 97.72 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2651974 | 7.21639 | 58204.090 | 83.27 | | ^1A2 | 2 | 0.3835415 | 10.43670 | 84177.639 | 3.36 | | ^1A2 | 3 | 0.4613130 | 12.55297 | 101246.510 | 0.02 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2667268 | 7.25800 | 58539.762 | 97.69 | | ^3A2 | 2 | 0.3677527 | 10.00706 | 80712.385 | 0.08 | | ^3A2 | 3 | 0.4637977 | 12.62058 | 101791.825 | 3.94 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.1988962199 2 ^1A1 -104.1284544410 3 ^1A1 -104.0995071738 1 ^3A1 -104.2208619159 2 ^3A1 -104.1607552532 3 ^3A1 -104.1114979508 1 ^1B1 -104.1820319827 2 ^1B1 -104.0910639855 3 ^1B1 -104.0477963305 1 ^3B1 -104.2046644908 2 ^3B1 -104.1078173861 3 ^3B1 -104.0676255756 1 ^1B2 -104.1820319827 2 ^1B2 -104.0910639855 3 ^1B2 -104.0477963305 1 ^3B2 -104.2046644908 2 ^3B2 -104.1078173861 3 ^3B2 -104.0676255756 1 ^1A2 -104.0585842987 2 ^1A2 -103.9402401041 3 ^1A2 -103.8624686014 1 ^3A2 -104.0570548664 2 ^3A2 -103.9560289609 3 ^3A2 -103.8599839650 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 5083.817 634.638 Date and time (Linux) : Wed Oct 9 17:07:36 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 24 minutes 46 seconds Total wall time used in DALTON: 10 minutes 35 seconds Date and time (Linux) : Wed Oct 9 17:07:36 2019 Host name : nazare087.cluster