************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 16:47:13 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.400 ******************************************************************* *********** 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 0.37757565 Isotope 1 3 : 0.00000000 0.00000000 -1.02242435 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 12.0000 95 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0224243504 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3775756496 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 : 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 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 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.812233 0.000000 1.000000 0.000000 IC 2.812233 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 179707.34 MHz ( 5.994392 cm-1) @ Nuclear repulsion energy : 19.285714285714 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 0.33090780 0.84108367 2.80555312 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 1.06 seconds Total CPU time used in HERMIT: 1.09 seconds Total wall time used in HERMIT: 0.18 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 -26.387653 -3.002328 -1.323346 -0.491191 -0.179077 -0.105605 Huckel EWMO eigenvalues for symmetry : 2 -0.746151 -0.113849 Huckel EWMO eigenvalues for symmetry : 3 -0.746151 -0.113849 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:47:13 2019 Host name : nazare070.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.34 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -105.112340245 3.60D+00 -1.05D+02 4 1 1 0 Virial theorem: -V/T = 1.923501 @ MULPOP Li 0.68; F -0.68; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -105.619318077 8.41D-01 -5.07D-01 4 1 1 0 Virial theorem: -V/T = 1.956111 @ MULPOP Li 0.22; F -0.22; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -105.695516626 3.50D-01 -7.62D-02 4 1 1 0 Virial theorem: -V/T = 1.952442 @ MULPOP Li 0.10; F -0.10; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -105.718881935 2.18D-01 -2.34D-02 4 1 1 0 Virial theorem: -V/T = 1.959632 @ MULPOP Li -0.00; F 0.00; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -105.729168527 1.09D-01 -1.03D-02 4 1 1 0 Virial theorem: -V/T = 1.959446 @ MULPOP Li -0.02; F 0.02; 5 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 6 -105.734078031 4.02D-02 -4.91D-03 4 1 1 0 Virial theorem: -V/T = 1.960580 @ MULPOP Li -0.06; F 0.06; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -105.734446187 8.79D-03 -3.68D-04 4 1 1 0 Virial theorem: -V/T = 1.960399 @ MULPOP Li -0.06; F 0.06; ----------------------------------------------------------------------------- @ 8 -105.734475891 4.29D-03 -2.97D-05 4 1 1 0 Virial theorem: -V/T = 1.960550 @ MULPOP Li -0.07; F 0.07; ----------------------------------------------------------------------------- @ 9 -105.734478216 5.34D-04 -2.33D-06 4 1 1 0 Virial theorem: -V/T = 1.960505 @ MULPOP Li -0.07; F 0.07; ----------------------------------------------------------------------------- @ 10 -105.734478278 1.12D-04 -6.23D-08 4 1 1 0 Virial theorem: -V/T = 1.960512 @ MULPOP Li -0.07; F 0.07; ----------------------------------------------------------------------------- @ 11 -105.734478281 2.41D-05 -2.59D-09 4 1 1 0 Virial theorem: -V/T = 1.960509 @ MULPOP Li -0.07; F 0.07; ----------------------------------------------------------------------------- @ 12 -105.734478281 2.93D-06 -7.38D-11 4 1 1 0 Virial theorem: -V/T = 1.960510 @ MULPOP Li -0.07; F 0.07; ----------------------------------------------------------------------------- @ 13 -105.734478281 5.35D-07 -7.67D-13 4 1 1 0 @ *** DIIS converged in 13 iterations ! @ Converged SCF energy, gradient: -105.734478280773 5.35D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.26991642 -2.88084671 -1.35524992 -0.33507383 0.03210293 0.05212605 0.13823294 0.19677895 0.24196488 0.27396056 0.40605243 0.57906077 0.74208871 0.75852561 0.78334306 0.91720138 0.99635551 1.51183191 1.62110400 2.28518169 2.51717695 3.09032776 3.91912856 5.64945812 2 B1 -0.75679773 0.04332641 0.16861476 0.25223829 0.48088303 0.76442228 0.78314705 0.81859835 1.19519657 1.74180515 3.02195803 4.54104707 7.28249686 7.33546640 9.17365158 9.58378436 3 B2 -0.75679773 0.04332641 0.16861476 0.25223829 0.48088303 0.76442228 0.78314705 0.81859835 1.19519657 1.74180515 3.02195803 4.54104707 7.28249686 7.33546640 9.17365158 9.58378436 4 A2 0.24196488 0.74208871 0.78334306 2.51717695 7.23118093 9.01881936 E(LUMO) : 0.03210293 au (symmetry 1) - E(HOMO) : -0.33507383 au (symmetry 1) ------------------------------------------ gap : 0.36717676 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.595 0.087 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -105.734478280773 @ Nuclear repulsion: 19.285714285714 @ Electronic energy: -125.020192566488 @ Final gradient norm: 0.000000534866 Date and time (Linux) : Wed Oct 9 16:47:13 2019 Host name : nazare070.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 -0.0021 -1.1142 0.1503 0.1744 0.0753 -0.0776 0.1960 2 Li :s -0.0101 -1.3959 -1.4308 3.0535 -0.1828 -0.2138 2.1984 3 Li :s 0.0001 0.5619 0.6309 -1.5725 -0.0868 0.2134 -1.9548 4 Li :s 0.0048 0.7200 0.7464 -1.6105 -1.6148 1.4985 -3.2602 5 Li :pz -0.0022 -0.3403 -0.4815 2.9737 -1.0335 1.2625 -1.2185 6 Li :pz 0.0015 0.1857 0.2438 -1.6179 0.3981 -1.2407 -0.5862 7 Li :pz 0.0007 0.1285 0.1864 -1.1353 1.0487 0.6466 1.1624 8 Li :dxx 0.0005 0.0364 0.0256 -0.0681 0.0660 -0.0543 0.1702 9 Li :dyy 0.0005 0.0364 0.0256 -0.0681 0.0660 -0.0543 0.1702 10 Li :dzz 0.0004 -0.0024 0.0005 0.0843 0.0566 -0.0036 0.2449 11 Li :dxx 0.0007 0.0246 0.0178 -0.0282 0.2016 -0.1707 0.5782 12 Li :dyy 0.0007 0.0246 0.0178 -0.0282 0.2016 -0.1707 0.5782 13 Li :dzz 0.0006 0.0307 0.0205 -0.1085 0.2606 -0.2490 0.5540 14 Li :fxxz -0.0001 0.0054 0.0081 -0.0385 0.0212 0.0128 0.0559 15 Li :fyyz -0.0001 0.0054 0.0081 -0.0385 0.0212 0.0128 0.0559 16 Li :fzzz -0.0001 -0.0020 0.0032 -0.0201 0.0394 0.0097 0.1100 17 F :s -0.9938 0.0036 -0.0138 0.0387 -0.0035 -0.0009 0.0046 18 F :s 0.0185 -0.3892 -0.9612 0.3812 -0.0266 -0.0285 0.0433 19 F :s -0.0085 0.0139 -0.0022 0.0201 -0.0173 0.0312 -0.0290 20 F :s 0.0027 0.1974 0.0642 -0.6335 0.4374 -0.5214 0.8120 21 F :pz 0.0022 0.2877 -0.2318 -0.9349 0.1700 -0.1258 -0.1542 22 F :pz -0.0005 -0.0933 0.0503 0.0328 -0.0245 0.0235 -0.0572 23 F :pz -0.0012 -0.0466 0.0639 -0.1199 -0.1675 0.0986 -0.6245 26 F :dzz -0.0016 -0.0100 0.0032 0.0009 -0.0012 0.0034 -0.0078 27 F :dxx -0.0031 0.0111 -0.0102 0.0213 -0.0189 0.0274 -0.0247 28 F :dyy -0.0031 0.0111 -0.0102 0.0213 -0.0189 0.0274 -0.0247 29 F :dzz -0.0030 -0.0130 -0.0137 0.0336 0.0023 0.0094 0.0028 32 F :fzzz -0.0000 0.0119 -0.0003 -0.0106 0.0002 0.0011 -0.0014 Orbital 8 9 10 11 12 13 14 1 Li :s 0.1608 -0.0000 0.4063 -0.4115 -0.3202 0.0000 0.1590 2 Li :s 1.1762 -0.0000 2.6914 -0.8548 -1.8906 0.0000 1.4150 3 Li :s -0.2805 0.0000 -4.0569 5.4346 1.4719 -0.0000 -7.2092 4 Li :s -1.8785 0.0000 -2.6665 2.4554 1.7113 -0.0000 -1.1704 5 Li :pz -1.1606 -0.0000 -3.2763 2.3215 2.0818 0.0000 -1.4090 6 Li :pz 2.3523 0.0000 2.4759 -0.0167 -2.8810 -0.0000 0.6328 7 Li :pz -0.3634 0.0000 0.9440 -1.2817 -0.2672 -0.0000 0.5484 8 Li :dxx -0.0536 0.1349 0.3780 -0.2818 0.3536 -0.6200 0.7926 9 Li :dyy -0.0536 -0.1349 0.3780 -0.2818 0.3536 0.6200 0.7926 10 Li :dzz -0.0156 -0.0000 0.0106 -0.5773 0.0169 0.0000 1.2409 11 Li :dxx 0.4694 -0.5900 0.3057 -1.2197 -0.4660 0.3804 0.6073 12 Li :dyy 0.4694 0.5900 0.3057 -1.2197 -0.4660 -0.3804 0.6073 13 Li :dzz 0.0082 0.0000 1.3218 -1.0729 -0.0601 -0.0000 0.8759 14 Li :fxxz -0.0880 0.0055 0.0271 -0.1287 0.3615 -0.2596 -0.3782 15 Li :fyyz -0.0880 -0.0055 0.0271 -0.1287 0.3615 0.2596 -0.3782 16 Li :fzzz -0.1020 -0.0000 0.0229 -0.3205 0.3273 0.0000 0.5560 17 F :s -0.0028 0.0000 0.0141 0.0060 -0.0240 0.0000 -0.0197 18 F :s -0.1161 0.0000 0.0013 0.0211 -0.3724 0.0000 -0.0356 19 F :s -0.0989 0.0000 0.0030 0.0943 0.2625 -0.0000 -0.0934 20 F :s 0.6682 0.0000 1.1579 -1.9661 -1.7976 -0.0000 1.4055 21 F :pz -0.1112 0.0000 -0.2532 -0.1733 0.0369 -0.0000 -0.0834 22 F :pz -0.0035 -0.0000 -0.0917 0.0618 -0.0355 -0.0000 0.0397 23 F :pz -0.0734 0.0000 -0.6313 1.3152 -0.2021 -0.0000 -2.5044 24 F :dxx -0.0082 0.0005 -0.0007 0.0090 0.0264 -0.0102 -0.0056 25 F :dyy -0.0082 -0.0005 -0.0007 0.0090 0.0264 0.0102 -0.0056 26 F :dzz -0.0110 0.0000 -0.0025 0.0076 0.0211 -0.0000 -0.0085 27 F :dxx -0.0763 -0.0123 -0.0077 0.0966 0.2109 0.0009 -0.0887 28 F :dyy -0.0763 0.0123 -0.0077 0.0966 0.2109 -0.0009 -0.0887 29 F :dzz -0.0568 -0.0000 0.0739 -0.0048 0.1620 0.0000 -0.0298 32 F :fzzz -0.0043 0.0000 -0.0095 0.0050 0.0136 0.0000 -0.0061 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.8983 -0.2225 -0.3753 -1.6794 -2.4745 -2.0789 -0.0000 2 Li :px 0.4481 0.6227 2.2480 1.5242 3.1581 1.8091 0.0000 3 Li :px 0.3488 -1.1978 -0.9208 0.3834 0.3446 0.5921 -0.0000 4 Li :dxz -0.0860 -0.0160 0.0298 -0.5135 0.4320 -0.6256 -0.0000 5 Li :dxz 0.0143 0.0329 -0.2277 1.2224 -0.3629 0.0674 0.0000 6 Li :fxxx 0.0160 -0.0217 -0.0796 -0.0115 -0.2615 0.0354 0.2041 7 Li :fxyy 0.0160 -0.0217 -0.0796 -0.0115 -0.2615 0.0354 -0.6124 8 Li :fxzz -0.0052 -0.0239 -0.0875 -0.0919 -0.1447 -0.8923 0.0000 9 F :px -0.9196 0.0542 -0.1398 -0.1245 0.3318 0.0722 0.0000 10 F :px -0.0698 -0.0081 -0.0538 0.0654 -0.1054 0.0767 -0.0000 11 F :px 0.1461 0.0283 -0.0147 0.2945 -0.0608 0.9888 0.0000 12 F :dxz 0.0097 -0.0005 -0.0006 0.0057 -0.0009 -0.0119 0.0000 13 F :dxz 0.0398 -0.0024 0.0114 -0.0085 0.0206 -0.0401 -0.0000 16 F :fxzz -0.0052 0.0015 0.0031 -0.0042 0.0125 0.0007 -0.0000 Orbital 8 9 10 11 1 Li :px 1.3793 9.3769 17.5757 18.6308 2 Li :px -1.7596 -4.1443 -10.1233 -9.7954 3 Li :px -0.2330 -3.8111 -6.5032 -7.1448 4 Li :dxz 1.8559 1.3107 3.2950 2.4350 5 Li :dxz -0.8024 -0.4852 -0.3469 -0.3963 6 Li :fxxx 0.2246 -0.4032 -0.0794 -0.2960 7 Li :fxyy 0.2246 -0.4032 -0.0794 -0.2960 8 Li :fxzz 0.2626 -0.0333 0.9266 0.2247 9 F :px -0.1782 -0.3712 0.0802 0.5614 10 F :px -0.0196 -0.8298 1.1311 -0.4799 11 F :px -1.0237 -0.6059 -6.2506 -4.4751 12 F :dxz 0.0033 -0.0185 -0.0322 -0.0084 13 F :dxz 0.0694 0.0291 -0.1630 1.3570 14 F :fxxx 0.0044 0.0548 -0.0634 0.0454 15 F :fxyy 0.0044 0.0548 -0.0634 0.0454 16 F :fxzz -0.0062 0.0449 -0.0739 0.0196 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.8983 -0.2225 -0.3753 -1.6794 -2.4745 -2.0789 0.0000 2 Li :py 0.4481 0.6227 2.2480 1.5242 3.1581 1.8091 -0.0000 3 Li :py 0.3488 -1.1978 -0.9208 0.3834 0.3446 0.5921 -0.0000 4 Li :dyz -0.0860 -0.0160 0.0298 -0.5135 0.4320 -0.6256 0.0000 5 Li :dyz 0.0143 0.0329 -0.2277 1.2224 -0.3629 0.0674 0.0000 6 Li :fxxy 0.0160 -0.0217 -0.0796 -0.0115 -0.2615 0.0354 -0.6124 7 Li :fyyy 0.0160 -0.0217 -0.0796 -0.0115 -0.2615 0.0354 0.2041 8 Li :fyzz -0.0052 -0.0239 -0.0875 -0.0919 -0.1447 -0.8923 0.0000 9 F :py -0.9196 0.0542 -0.1398 -0.1245 0.3318 0.0722 -0.0000 10 F :py -0.0698 -0.0081 -0.0538 0.0654 -0.1054 0.0767 0.0000 11 F :py 0.1461 0.0283 -0.0147 0.2945 -0.0608 0.9888 -0.0000 12 F :dyz 0.0097 -0.0005 -0.0006 0.0057 -0.0009 -0.0119 0.0000 13 F :dyz 0.0398 -0.0024 0.0114 -0.0085 0.0206 -0.0401 -0.0000 16 F :fyzz -0.0052 0.0015 0.0031 -0.0042 0.0125 0.0007 -0.0000 Orbital 8 9 10 11 1 Li :py 1.3793 9.3769 17.5757 18.6308 2 Li :py -1.7596 -4.1443 -10.1233 -9.7954 3 Li :py -0.2330 -3.8111 -6.5032 -7.1448 4 Li :dyz 1.8559 1.3107 3.2950 2.4350 5 Li :dyz -0.8024 -0.4852 -0.3469 -0.3963 6 Li :fxxy 0.2246 -0.4032 -0.0794 -0.2960 7 Li :fyyy 0.2246 -0.4032 -0.0794 -0.2960 8 Li :fyzz 0.2626 -0.0333 0.9266 0.2247 9 F :py -0.1782 -0.3712 0.0802 0.5614 10 F :py -0.0196 -0.8298 1.1311 -0.4799 11 F :py -1.0237 -0.6059 -6.2506 -4.4751 12 F :dyz 0.0033 -0.0185 -0.0322 -0.0084 13 F :dyz 0.0694 0.0291 -0.1630 1.3570 14 F :fxxy 0.0044 0.0548 -0.0634 0.0454 15 F :fyyy 0.0044 0.0548 -0.0634 0.0454 16 F :fyzz -0.0062 0.0449 -0.0739 0.0196 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2698 -1.2399 -0.7437 -0.5323 -0.0609 -0.2034 2 Li :dxy 1.1800 0.7607 0.4632 0.2407 0.0410 0.0902 3 Li :fxyz -0.0111 -0.5193 0.8618 -0.3001 0.0250 -0.1181 4 F :dxy -0.0011 -0.0203 0.0063 -0.0007 0.0359 -1.1782 5 F :dxy 0.0246 0.0018 -0.0285 1.1107 -0.0298 0.6848 6 F :fxyz -0.0014 0.0027 0.0019 -0.0183 -1.0005 -0.0350 Total CPU time used in SIRIUS : 0.67 seconds Total wall time used in SIRIUS : 0.10 seconds Date and time (Linux) : Wed Oct 9 16:47:13 2019 Host name : nazare070.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster MP2 energy : -106.0701186341711093 Iter. 1: Coupled cluster CC2 energy : -106.0696154870863523 Iter. 2: Coupled cluster CC2 energy : -106.0748422337310473 Iter. 3: Coupled cluster CC2 energy : -106.0775968506770113 Iter. 4: Coupled cluster CC2 energy : -106.0779957839642407 Iter. 5: Coupled cluster CC2 energy : -106.0778052643956215 Iter. 6: Coupled cluster CC2 energy : -106.0779641702784204 Iter. 7: Coupled cluster CC2 energy : -106.0780084766191749 Iter. 8: Coupled cluster CC2 energy : -106.0779972149866381 Iter. 9: Coupled cluster CC2 energy : -106.0779972568123668 Iter. 10: Coupled cluster CC2 energy : -106.0779960679376046 Iter. 11: Coupled cluster CC2 energy : -106.0779959306194939 Iter. 12: Coupled cluster CC2 energy : -106.0779958080377270 Iter. 13: Coupled cluster CC2 energy : -106.0779956444915371 Iter. 14: Coupled cluster CC2 energy : -106.0779954552802167 Iter. 15: Coupled cluster CC2 energy : -106.0779954010010044 Iter. 16: Coupled cluster CC2 energy : -106.0779954206047648 Iter. 17: Coupled cluster CC2 energy : -106.0779954203157587 CC2 energy converged to within 0.10D-07 is -106.077995420316 Final 2-norm of the CC vector function: 1.25691225D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.7344782808 Total MP2 energy: -106.0701186342 Total CC2 energy: -106.0779954203 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20710 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 87 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1387291481 3.7750121507 2 0.1761001227 4.7919280980 3 0.2296637342 6.2494681108 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.939266272194104 @@ 1 2 -105.901895297624122 @@ 1 3 -105.848331686100053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2986 % Double Excitation Contribution : 9.7014 % ||T1||/||T2|| : 3.0509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.817071 | | 1 1 | 2 4 | 86 | | -0.191123 | | 1 1 | 3 4 | 87 | | -0.399570 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.146050 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.094924 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.162071 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.072962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.190051 Printed all double excitations greater than 0.062294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2031 % Double Excitation Contribution : 9.7969 % ||T1||/||T2|| : 3.0344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.873040 | | 1 1 | 3 4 | 87 | | -0.193556 | | 1 1 | 4 4 | 88 | | 0.280719 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.146277 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.095018 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.087690 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.112696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.189951 Printed all double excitations greater than 0.062600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3500 % Double Excitation Contribution : 8.6500 % ||T1||/||T2|| : 3.2497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.425416 | | 1 1 | 3 4 | 87 | | 0.778465 | | 1 1 | 4 4 | 88 | | 0.260908 | | 1 1 | 7 4 | 91 | | 0.195527 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.115446 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.079102 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.075915 | | 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | 0.103506 | | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.065387 | | 1 1 1 1 | 7 3 4 4 | 91 87 | 4182 | 0.064458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.191154 Printed all double excitations greater than 0.058822 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 87 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0970829828 2.6417623447 2 0.1737994785 4.7293243847 3 0.2204866637 5.9997473190 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.980912437534258 @@ 1 2 -105.904195941823730 @@ 1 3 -105.857508756619595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9067 % Double Excitation Contribution (+/-): 0.2864 % / 0.8069 % ||T1||/||T2|| : 9.5112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.735137 | | 1 1 | 2 4 | 86 | | -0.250309 | | 1 1 | 3 4 | 87 | | -0.542506 | | 1 1 | 7 4 | 91 | | -0.205859 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.032705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1353 % Double Excitation Contribution (+/-): 0.4393 % / 2.4254 % ||T1||/||T2|| : 5.8230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.197431 | | 1 1 | 2 4 | 86 | | 0.870187 | | 1 1 | 3 4 | 87 | | -0.252066 | | 1 1 | 4 4 | 88 | | 0.281673 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.088496 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.064633 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.046646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197114 Printed all double excitations greater than 0.033851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7157 % Double Excitation Contribution (+/-): 0.4476 % / 2.8367 % ||T1||/||T2|| : 5.4266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.612283 | | 1 1 | 3 4 | 87 | | 0.706488 | | 1 1 | 7 4 | 91 | | 0.234096 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.041991 | | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.113723 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.038976 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.037653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.196688 Printed all double excitations greater than 0.036245 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1710197886 4.6536851757 2 0.2570639825 6.9950667953 3 0.3160674890 8.6006338803 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.906975631691907 @@ 2 2 -105.820931437779109 @@ 2 3 -105.761927931284333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0184 % Double Excitation Contribution : 10.9816 % ||T1||/||T2|| : 2.8471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.847094 | | 2 1 | 2 4 | 47 | | -0.403259 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.072894 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.173182 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.093971 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.122214 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.096420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.188699 Printed all double excitations greater than 0.066277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0136 % Double Excitation Contribution : 10.9864 % ||T1||/||T2|| : 2.8464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.395212 | | 2 1 | 2 4 | 47 | | 0.824671 | | 2 1 | 4 4 | 49 | | -0.197883 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.155224 | | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.075978 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.130691 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.082876 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.091114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.188694 Printed all double excitations greater than 0.066292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4159 % Double Excitation Contribution : 9.5841 % ||T1||/||T2|| : 3.0715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 48 | | 0.937684 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.156924 | | 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.090947 | | 1 1 2 1 | 27 16 1 3 | 87 72 | 6761 | 0.113631 | | 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | 0.108647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.190175 Printed all double excitations greater than 0.061916 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1709626286 4.6521297733 2 0.2553276985 6.9478201035 3 0.3157545710 8.5921189487 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.907032791682653 @@ 2 2 -105.822667721807775 @@ 2 3 -105.762240849272402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9710 % Double Excitation Contribution (+/-): 0.4291 % / 2.6000 % ||T1||/||T2|| : 5.6581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.876279 | | 2 1 | 2 4 | 47 | | -0.431969 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.082131 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.044217 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.061065 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.050877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196948 Printed all double excitations greater than 0.034808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9344 % Double Excitation Contribution (+/-): 0.4258 % / 2.6397 % ||T1||/||T2|| : 5.6232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.420585 | | 2 1 | 2 4 | 47 | | 0.853374 | | 2 1 | 4 4 | 49 | | -0.229070 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.072650 | | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.038436 | | 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.052600 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.043347 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.051248 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.035724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196911 Printed all double excitations greater than 0.035018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3384 % Double Excitation Contribution (+/-): 0.4061 % / 2.2555 % ||T1||/||T2|| : 6.0474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 48 | | 0.974227 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.076385 | | 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.042167 | | 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | -0.057300 | | 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | -0.049135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197320 Printed all double excitations greater than 0.032629 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1710197886 4.6536851757 2 0.2570639825 6.9950667953 3 0.3160674890 8.6006338803 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.906975631691907 @@ 3 2 -105.820931437779123 @@ 3 3 -105.761927931284362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0184 % Double Excitation Contribution : 10.9816 % ||T1||/||T2|| : 2.8471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.847094 | | 3 1 | 2 4 | 47 | | -0.403259 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.072894 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.173182 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.093971 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.122214 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.096420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.188699 Printed all double excitations greater than 0.066277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0136 % Double Excitation Contribution : 10.9864 % ||T1||/||T2|| : 2.8464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.395212 | | 3 1 | 2 4 | 47 | | 0.824671 | | 3 1 | 4 4 | 49 | | -0.197883 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.155224 | | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.075978 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.130691 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.082876 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.091114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.188694 Printed all double excitations greater than 0.066292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4159 % Double Excitation Contribution : 9.5841 % ||T1||/||T2|| : 3.0715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 48 | | 0.937684 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.156924 | | 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.090947 | | 1 1 3 1 | 21 16 1 3 | 87 72 | 6761 | 0.113631 | | 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | 0.108647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.190175 Printed all double excitations greater than 0.061916 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1709626286 4.6521297733 2 0.2553276985 6.9478201035 3 0.3157545710 8.5921189487 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.907032791682653 @@ 3 2 -105.822667721807775 @@ 3 3 -105.762240849272445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9710 % Double Excitation Contribution (+/-): 0.4291 % / 2.6000 % ||T1||/||T2|| : 5.6581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.876279 | | 3 1 | 2 4 | 47 | | -0.431969 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.082131 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.044217 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.061065 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.050877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196948 Printed all double excitations greater than 0.034808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9344 % Double Excitation Contribution (+/-): 0.4258 % / 2.6397 % ||T1||/||T2|| : 5.6232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.420585 | | 3 1 | 2 4 | 47 | | 0.853374 | | 3 1 | 4 4 | 49 | | -0.229070 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.072650 | | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.038436 | | 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.052600 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.043347 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.051248 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.035724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196911 Printed all double excitations greater than 0.035018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3384 % Double Excitation Contribution (+/-): 0.4061 % / 2.2555 % ||T1||/||T2|| : 6.0474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 48 | | 0.974227 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.076385 | | 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.042167 | | 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | -0.057300 | | 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | -0.049135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197320 Printed all double excitations greater than 0.032629 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3096100322 8.4249175410 2 0.5188246438 14.1179367193 3 0.5201578113 14.1542140527 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.768385388134064 @@ 4 2 -105.559170776542743 @@ 4 3 -105.557837609031964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1095 % Double Excitation Contribution : 9.8905 % ||T1||/||T2|| : 3.0184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.944004 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.168324 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.090924 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.129149 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.094005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.189852 Printed all double excitations greater than 0.062898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4875 % Double Excitation Contribution : 11.5125 % ||T1||/||T2|| : 2.7724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.609138 | | 2 3 | 2 1 | 41 | | -0.257945 | | 3 2 | 1 1 | 25 | | 0.608910 | | 3 2 | 2 1 | 26 | | -0.257831 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.113648 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.091388 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.113608 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.091351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.188136 Printed all double excitations greater than 0.067860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5122 % Double Excitation Contribution : 11.4878 % ||T1||/||T2|| : 2.7758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.611714 | | 2 3 | 2 1 | 41 | | -0.252185 | | 3 2 | 1 1 | 25 | | -0.611866 | | 3 2 | 2 1 | 26 | | 0.252232 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.114394 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.091939 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.114424 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.091958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.188162 Printed all double excitations greater than 0.067787 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3115848466 8.4786549735 2 0.5178274776 14.0908024475 3 0.5202898841 14.1578079380 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.766410573763110 @@ 4 2 -105.560167942714941 @@ 4 3 -105.557705536171028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1464 % Double Excitation Contribution (+/-): 0.4334 % / 2.4201 % ||T1||/||T2|| : 5.8347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.980226 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.081505 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.043563 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | -0.062897 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.050174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197126 Printed all double excitations greater than 0.033785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0234 % Double Excitation Contribution (+/-): 1.9819 % / 2.9947 % ||T1||/||T2|| : 4.3697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.625595 | | 2 3 | 2 1 | 41 | | 0.276997 | | 3 2 | 1 1 | 25 | | -0.625137 | | 3 2 | 2 1 | 26 | | 0.276801 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.051518 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.058191 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.046832 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.051484 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.058153 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.046795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194960 Printed all double excitations greater than 0.044617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8999 % Double Excitation Contribution (+/-): 2.0318 % / 3.0683 % ||T1||/||T2|| : 4.3136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.633675 | | 2 3 | 2 1 | 41 | | 0.260172 | | 3 2 | 1 1 | 25 | | 0.633926 | | 3 2 | 2 1 | 26 | | -0.260288 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.052507 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.059255 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.047625 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.052531 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.059282 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.047642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194833 Printed all double excitations greater than 0.045167 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -106.0779954203157587 Iter. 1: Coupled cluster CCSD energy : -106.0628467397247761 Iter. 2: Coupled cluster CCSD energy : -106.0671368001535484 Iter. 3: Coupled cluster CCSD energy : -106.0700457379859927 Iter. 4: Coupled cluster CCSD energy : -106.0696986968097093 Iter. 5: Coupled cluster CCSD energy : -106.0695046893000040 Iter. 6: Coupled cluster CCSD energy : -106.0693466590430489 Iter. 7: Coupled cluster CCSD energy : -106.0692843498950992 Iter. 8: Coupled cluster CCSD energy : -106.0692701326319991 Iter. 9: Coupled cluster CCSD energy : -106.0692753159081576 Iter. 10: Coupled cluster CCSD energy : -106.0692718787399684 Iter. 11: Coupled cluster CCSD energy : -106.0692720633184649 Iter. 12: Coupled cluster CCSD energy : -106.0692722300606761 Iter. 13: Coupled cluster CCSD energy : -106.0692714823124305 Iter. 14: Coupled cluster CCSD energy : -106.0692712304031176 Iter. 15: Coupled cluster CCSD energy : -106.0692711865653024 Iter. 16: Coupled cluster CCSD energy : -106.0692712398829798 Iter. 17: Coupled cluster CCSD energy : -106.0692712456406923 CCSD energy converged to within 0.10D-07 is -106.069271245641 Final 2-norm of the CC vector function: 1.85282333D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.7344782808 Total RSTAR energy: -106.0779954203 Total CCSD energy: -106.0692712456 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20710 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1484021771 4.0382286598 2 0.1971890479 5.3657869446 3 0.2504852909 6.8160514885 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.920869068500338 @@ 1 2 -105.872082197733903 @@ 1 3 -105.818785954781177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9485 % Double Excitation Contribution : 9.0515 % ||T1||/||T2|| : 3.1698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.762371 | | 1 1 | 2 4 | 86 | | -0.229742 | | 1 1 | 3 4 | 87 | | -0.454781 | | 1 1 | 4 4 | 88 | | -0.197621 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.101833 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.082244 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.160170 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.067674 | | 1 1 1 1 | 7 1 4 4 | 91 85 | 4180 | 0.074213 | | 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.062171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.190734 Printed all double excitations greater than 0.060171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8744 % Double Excitation Contribution : 7.1256 % ||T1||/||T2|| : 3.6103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.853301 | | 1 1 | 3 4 | 87 | | -0.246372 | | 1 1 | 4 4 | 88 | | 0.297621 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.094513 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.061245 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.063923 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.078874 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.063107 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.096828 | | 1 1 1 1 | 7 2 4 4 | 91 86 | 4181 | 0.055227 | | 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | -0.062904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.192743 Printed all double excitations greater than 0.053387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5083 % Double Excitation Contribution : 6.4917 % ||T1||/||T2|| : 3.7953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.541605 | | 1 1 | 3 4 | 87 | | 0.712017 | | 1 1 | 4 4 | 88 | | 0.271833 | | 1 1 | 7 4 | 91 | | 0.208532 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.074638 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.068577 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.054809 | | 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | 0.090571 | | 1 1 1 1 | 4 3 4 4 | 88 87 | 3915 | 0.066073 | | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.054381 | | 1 1 1 1 | 7 3 4 4 | 91 87 | 4182 | 0.085305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.193399 Printed all double excitations greater than 0.050958 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0965417880 2.6270356853 2 0.1896464609 5.1605427112 3 0.2422141105 6.5909812208 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.972729457650559 @@ 1 2 -105.879624784756359 @@ 1 3 -105.827057135181946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1214 % Double Excitation Contribution (+/-): 0.1836 % / 0.6950 % ||T1||/||T2|| : 10.6213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.702179 | | 1 1 | 2 4 | 86 | | -0.263872 | | 1 1 | 3 4 | 87 | | -0.562068 | | 1 1 | 4 4 | 88 | | -0.211845 | | 1 1 | 7 4 | 91 | | -0.226889 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.025869 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.020643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0488 % Double Excitation Contribution (+/-): 0.2038 % / 1.7474 % ||T1||/||T2|| : 7.0888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.838956 | | 1 1 | 3 4 | 87 | | -0.310874 | | 1 1 | 4 4 | 88 | | 0.313463 | | 1 1 | 6 4 | 90 | | 0.198599 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.058223 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.058289 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.035192 | | 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.030141 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.030006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198039 Printed all double excitations greater than 0.027937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8666 % Double Excitation Contribution (+/-): 0.1912 % / 1.9422 % ||T1||/||T2|| : 6.7730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.669241 | | 1 1 | 3 4 | 87 | | 0.643815 | | 1 1 | 4 4 | 88 | | 0.215313 | | 1 1 | 7 4 | 91 | | 0.243542 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.029414 | | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.084626 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.030178 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.031753 | | 1 1 1 1 | 7 1 4 4 | 91 85 | (-) 4180 | 0.041119 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.031687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197855 Printed all double excitations greater than 0.029212 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1909722627 5.1966196128 2 0.2776232449 7.5545127829 3 0.3317287428 9.0267982733 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.878298982978080 @@ 2 2 -105.791648000729566 @@ 2 3 -105.737542502859597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3351 % Double Excitation Contribution : 7.6649 % ||T1||/||T2|| : 3.4708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.828749 | | 2 1 | 2 4 | 47 | | -0.466883 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.065341 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.063696 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.110278 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.062144 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.104086 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.080564 | | 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.062506 | | 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | -0.058843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.192182 Printed all double excitations greater than 0.055371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2664 % Double Excitation Contribution : 7.7336 % ||T1||/||T2|| : 3.4541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.472783 | | 2 1 | 2 4 | 47 | | 0.796809 | | 2 1 | 4 4 | 49 | | -0.223739 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.107544 | | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.056939 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.108849 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.073323 | | 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.065812 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.060530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.192111 Printed all double excitations greater than 0.055619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5607 % Double Excitation Contribution : 7.4393 % ||T1||/||T2|| : 3.5273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 48 | | 0.947461 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 1 3 | 2 73 | 6770 | -0.070321 | | 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.120063 | | 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.071099 | | 1 1 2 1 | 27 16 1 3 | 87 72 | 6761 | 0.110903 | | 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | 0.096630 | | 4 1 3 1 | 3 16 1 3 | 91 72 | 6765 | 0.066027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.192417 Printed all double excitations greater than 0.054550 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1875707237 5.1040590298 2 0.2737535911 7.4492141464 3 0.3283986387 8.9361815304 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.881700521917409 @@ 2 2 -105.795517654537832 @@ 2 3 -105.740872606989953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9460 % Double Excitation Contribution (+/-): 0.1910 % / 1.8630 % ||T1||/||T2|| : 6.9055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.831789 | | 2 1 | 2 4 | 47 | | -0.510190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.030476 | | 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.030684 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.053130 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.029838 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.050812 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.040406 | | 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.031013 | | 4 1 3 1 | 6 13 1 3 | 94 69 | (-) 6486 | 0.029456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197935 Printed all double excitations greater than 0.028663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9207 % Double Excitation Contribution (+/-): 0.1913 % / 1.8880 % ||T1||/||T2|| : 6.8625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.518592 | | 2 1 | 2 4 | 47 | | 0.794576 | | 2 1 | 4 4 | 49 | | -0.251071 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.050373 | | 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.047695 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.036447 | | 2 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.030228 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.034483 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.032426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.028839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9798 % Double Excitation Contribution (+/-): 0.1931 % / 1.8270 % ||T1||/||T2|| : 6.9642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 48 | | 0.972704 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 1 3 | 2 73 | (-) 6770 | 0.034463 | | 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.059784 | | 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.033965 | | 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | -0.056250 | | 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | -0.045764 | | 4 1 3 1 | 3 16 1 3 | 91 72 | (-) 6765 | -0.034056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197970 Printed all double excitations greater than 0.028427 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1909722627 5.1966196128 2 0.2776232449 7.5545127829 3 0.3317287428 9.0267982733 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.878298982978080 @@ 3 2 -105.791648000729552 @@ 3 3 -105.737542502859583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3351 % Double Excitation Contribution : 7.6649 % ||T1||/||T2|| : 3.4708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.828749 | | 3 1 | 2 4 | 47 | | -0.466883 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.065341 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.063696 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.110278 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.062144 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.104086 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.080564 | | 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.062506 | | 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | -0.058843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.192182 Printed all double excitations greater than 0.055371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2664 % Double Excitation Contribution : 7.7336 % ||T1||/||T2|| : 3.4541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.472783 | | 3 1 | 2 4 | 47 | | 0.796809 | | 3 1 | 4 4 | 49 | | -0.223739 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.107544 | | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.056939 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.108849 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.073323 | | 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.065812 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.060530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.192111 Printed all double excitations greater than 0.055619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5607 % Double Excitation Contribution : 7.4393 % ||T1||/||T2|| : 3.5273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 48 | | 0.947461 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 1 3 | 2 73 | 6770 | -0.070321 | | 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.120063 | | 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.071099 | | 1 1 3 1 | 21 16 1 3 | 87 72 | 6761 | 0.110903 | | 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | 0.096630 | | 1 1 3 1 | 25 16 1 3 | 91 72 | 6765 | 0.066027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.192417 Printed all double excitations greater than 0.054550 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1875707237 5.1040590298 2 0.2737535911 7.4492141464 3 0.3283986387 8.9361815304 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.881700521917409 @@ 3 2 -105.795517654537818 @@ 3 3 -105.740872606989939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9460 % Double Excitation Contribution (+/-): 0.1910 % / 1.8630 % ||T1||/||T2|| : 6.9055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.831789 | | 3 1 | 2 4 | 47 | | -0.510190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.030476 | | 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.030684 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.053130 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.029838 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.050812 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.040406 | | 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.031013 | | 1 1 3 1 | 28 13 1 3 | 94 69 | (-) 6486 | 0.029456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197935 Printed all double excitations greater than 0.028663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9207 % Double Excitation Contribution (+/-): 0.1913 % / 1.8880 % ||T1||/||T2|| : 6.8625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.518592 | | 3 1 | 2 4 | 47 | | 0.794576 | | 3 1 | 4 4 | 49 | | -0.251071 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.050373 | | 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.047695 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.036447 | | 3 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.030228 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.034483 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.032426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.028839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9798 % Double Excitation Contribution (+/-): 0.1931 % / 1.8270 % ||T1||/||T2|| : 6.9642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 48 | | 0.972704 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 1 3 | 2 73 | (-) 6770 | 0.034463 | | 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.059784 | | 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.033965 | | 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | -0.056250 | | 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | -0.045764 | | 1 1 3 1 | 25 16 1 3 | 91 72 | (-) 6765 | -0.034056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197970 Printed all double excitations greater than 0.028427 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3265838975 8.8867999117 2 0.5738527861 15.6153286434 3 0.5758743531 15.6703382793 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.742687348138148 @@ 4 2 -105.495418459507562 @@ 4 3 -105.493396892525297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5616 % Double Excitation Contribution : 7.4384 % ||T1||/||T2|| : 3.5276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.955443 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.070917 | | 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.066604 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.123856 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.069496 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.118645 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.089568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.192418 Printed all double excitations greater than 0.054547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0234 % Double Excitation Contribution : 5.9766 % ||T1||/||T2|| : 3.9664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.580334 | | 2 3 | 2 1 | 41 | | -0.342434 | | 3 2 | 1 1 | 25 | | 0.580334 | | 3 2 | 2 1 | 26 | | -0.342434 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.055312 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.053720 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.055312 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.053720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.193931 Printed all double excitations greater than 0.048894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1899 % Double Excitation Contribution : 5.8101 % ||T1||/||T2|| : 4.0263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.584842 | | 2 3 | 2 1 | 41 | | -0.336997 | | 3 2 | 1 1 | 25 | | -0.584842 | | 3 2 | 2 1 | 26 | | 0.336997 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.055732 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.054134 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.055732 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.054134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.194103 Printed all double excitations greater than 0.048208 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3264853422 8.8841180862 2 0.5708650392 15.5340279138 3 0.5756745216 15.6649005869 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.742785903416603 @@ 4 2 -105.498406206435519 @@ 4 3 -105.493596724048714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8999 % Double Excitation Contribution (+/-): 0.2013 % / 1.8989 % ||T1||/||T2|| : 6.8276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.982640 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.036631 | | 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | 0.034049 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.062039 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.034635 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | -0.059650 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.046059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197889 Printed all double excitations greater than 0.028984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8494 % Double Excitation Contribution (+/-): 0.6708 % / 1.4798 % ||T1||/||T2|| : 6.7453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.577936 | | 2 3 | 2 1 | 41 | | 0.364682 | | 3 2 | 1 1 | 25 | | -0.577937 | | 3 2 | 2 1 | 26 | | 0.364682 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006602 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.006674 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.006674 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006602 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006987 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.006445 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.010759 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.006769 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.014531 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.007035 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.015438 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.006898 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.011763 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.017716 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | 0.006044 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.009245 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | 0.012509 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | -0.018248 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.006444 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.009815 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.012024 | | 4 1 1 1 | 5 12 4 3 | 23 68 | (+) 12477 | 0.008504 | | 4 1 1 1 | 5 12 4 3 | 23 68 | (-) 12477 | -0.012086 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.007317 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006349 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.007596 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.022145 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.027867 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.012514 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.015602 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.021009 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.027002 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.007670 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.010341 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.018063 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.021165 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | -0.013012 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | 0.017548 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.013108 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.015338 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007049 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009668 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | -0.007678 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.009068 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.007035 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.015438 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.006897 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.007317 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.007596 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.022145 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.027867 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.012514 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.015602 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.021009 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.027002 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.008647 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.009252 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.011481 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.005872 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.009734 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.011852 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.007280 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.008837 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.006010 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.008647 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.011481 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.006153 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.009064 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009743 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.007670 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.010341 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.018063 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.021165 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | -0.013012 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | 0.017548 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.013108 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.015338 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007049 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009668 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | -0.007678 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.009068 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.006153 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.009064 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.009743 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006987 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.006445 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.005872 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.011852 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.010759 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.006769 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.014531 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.011763 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.017716 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | 0.006044 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | -0.009245 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | 0.012509 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | -0.018248 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.006444 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.009815 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.012024 | | 2 1 3 1 | 8 23 1 4 | 47 107 | (+) 14607 | 0.008504 | | 2 1 3 1 | 8 23 1 4 | 47 107 | (-) 14607 | -0.012086 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.007280 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.008837 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.006010 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.009734 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006349 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.009252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197838 Printed all double excitations greater than 0.005866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7830 % Double Excitation Contribution (+/-): 0.6856 % / 1.5314 % ||T1||/||T2|| : 6.6412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.595117 | | 2 3 | 2 1 | 41 | | 0.344193 | | 3 2 | 1 1 | 25 | | 0.595117 | | 3 2 | 2 1 | 26 | | -0.344193 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | -0.007125 | | 3 2 1 1 | 4 1 4 4 | 49 46 | (-) 4279 | 0.006804 | | 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | -0.007125 | | 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | 0.007162 | | 3 2 1 1 | 1 4 4 4 | 46 49 | (-) 4558 | 0.006804 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.006827 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.006827 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.006827 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006827 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007204 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.006633 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.011497 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.007090 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.015082 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.007274 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.015927 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.007114 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | 0.010978 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.016651 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | 0.008659 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | -0.011827 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | 0.017166 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.005995 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009192 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.011278 | | 4 1 1 1 | 5 12 4 3 | 23 68 | (+) 12477 | -0.008086 | | 4 1 1 1 | 5 12 4 3 | 23 68 | (-) 12477 | 0.011368 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.007022 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.006352 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.007070 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.022859 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.028650 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.012928 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.016046 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.021692 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.027728 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.007966 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.010595 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.018629 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.021795 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | -0.013424 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | 0.018014 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.013504 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.015799 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007269 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009955 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | -0.007912 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.009343 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.007274 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.015927 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.007114 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.006194 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.007022 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.007070 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.022859 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.028650 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.012928 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.016046 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.021692 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.027728 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.006194 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.009007 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.009765 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.011843 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.006067 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010198 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012155 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.006810 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.008314 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.009007 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.011843 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.006896 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.008872 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009288 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.007966 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.010595 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.018629 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.021795 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | 0.013424 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.018014 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.013504 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.015799 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007269 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009955 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | 0.007912 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.009343 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.006896 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.008872 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.009288 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007204 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.006633 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.006067 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012155 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.011497 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.007090 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.015082 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.010978 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.016651 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | -0.008659 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | 0.011827 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | -0.017166 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.005995 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.009192 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.011278 | | 2 1 3 1 | 8 23 1 4 | 47 107 | (+) 14607 | 0.008086 | | 2 1 3 1 | 8 23 1 4 | 47 107 | (-) 14607 | -0.011368 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006810 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.008314 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010198 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006352 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.009765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197771 Printed all double excitations greater than 0.005956 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -106.0692712456406923 Iter. 1: Coupled cluster CC3 energy : -106.0811171485236031 Iter. 2: Coupled cluster CC3 energy : -106.0800058325361448 Iter. 3: Coupled cluster CC3 energy : -106.0802664007224223 Iter. 4: Coupled cluster CC3 energy : -106.0804689099494311 Iter. 5: Coupled cluster CC3 energy : -106.0805187078463518 Iter. 6: Coupled cluster CC3 energy : -106.0805121425829469 Iter. 7: Coupled cluster CC3 energy : -106.0805275481856995 Iter. 8: Coupled cluster CC3 energy : -106.0805345072732280 Iter. 9: Coupled cluster CC3 energy : -106.0805321342493954 Iter. 10: Coupled cluster CC3 energy : -106.0805329773309751 Iter. 11: Coupled cluster CC3 energy : -106.0805330148325112 Iter. 12: Coupled cluster CC3 energy : -106.0805329576565725 Iter. 13: Coupled cluster CC3 energy : -106.0805330367991957 Iter. 14: Coupled cluster CC3 energy : -106.0805330718137469 Iter. 15: Coupled cluster CC3 energy : -106.0805330853781214 Iter. 16: Coupled cluster CC3 energy : -106.0805330909619784 CC3 energy converged to within 0.10D-07 is -106.080533090962 Final 2-norm of the CC vector function: 7.43185494D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.7344782808 Total RSTAR energy: -106.0692712456 Total CC3 energy: -106.0805330910 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20710 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.250485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1431653442 3.8957271863 2 0.1949052687 5.3036421512 3 0.2487304229 6.7682991009 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.937367746771585 @@ 1 2 -105.885627822259323 @@ 1 3 -105.831802668110782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2645 % Double Excitation Contribution : 15.7355 % ||T1||/||T2|| : 2.3141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.733169 | | 1 1 | 2 4 | 86 | | -0.218569 | | 1 1 | 3 4 | 87 | | -0.443785 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.147306 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.117542 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.225127 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.080598 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.082345 | | 1 1 1 1 | 7 1 4 4 | 91 85 | 4180 | 0.098148 | | 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.083577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.183591 Printed all double excitations greater than 0.079336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3155 % Double Excitation Contribution : 12.6845 % ||T1||/||T2|| : 2.6237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.824567 | | 1 1 | 3 4 | 87 | | -0.243041 | | 1 1 | 4 4 | 88 | | 0.295025 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.143437 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.092883 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.093987 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.115829 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.093414 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.126788 | | 1 1 1 1 | 7 2 4 4 | 91 86 | 4181 | 0.074083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.186885 Printed all double excitations greater than 0.071231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8353 % Double Excitation Contribution : 11.1647 % ||T1||/||T2|| : 2.8208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.528291 | | 1 1 | 3 4 | 87 | | 0.694254 | | 1 1 | 4 4 | 88 | | 0.261348 | | 1 1 | 7 4 | 91 | | 0.206490 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.116794 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.094601 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.079129 | | 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | 0.129170 | | 1 1 1 1 | 4 3 4 4 | 88 87 | 3915 | 0.093975 | | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.067015 | | 1 1 1 1 | 7 3 4 4 | 91 87 | 4182 | 0.113794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.188505 Printed all double excitations greater than 0.066827 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= 0.248730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143172 3.895900 2 0.194909 5.303739 3 0.248734 6.768400 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.831798975033323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2648 % Double Excitation Contribution : 15.7352 % ||T1||/||T2|| : 2.3141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.733173 | | 1 1 | 2 4 | 86 | | -0.218559 | | 1 1 | 3 4 | 87 | | -0.443786 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.147294 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.117534 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.225130 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.080598 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.082340 | | 1 1 1 1 | 7 1 4 4 | 91 85 | 4180 | 0.098147 | | 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.083584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.183592 Printed all double excitations greater than 0.079335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3155 % Double Excitation Contribution : 12.6845 % ||T1||/||T2|| : 2.6237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.824570 | | 1 1 | 3 4 | 87 | | -0.243035 | | 1 1 | 4 4 | 88 | | 0.295027 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.143439 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.092880 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.093988 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.115829 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.093415 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.126789 | | 1 1 1 1 | 7 2 4 4 | 91 86 | 4181 | 0.074083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.186885 Printed all double excitations greater than 0.071231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8399 % Double Excitation Contribution : 11.1601 % ||T1||/||T2|| : 2.8214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.528329 | | 1 1 | 3 4 | 87 | | 0.694265 | | 1 1 | 4 4 | 88 | | 0.261345 | | 1 1 | 7 4 | 91 | | 0.206473 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.116744 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.094580 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.079112 | | 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | 0.129142 | | 1 1 1 1 | 4 3 4 4 | 88 87 | 3915 | 0.093956 | | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.067002 | | 1 1 1 1 | 7 3 4 4 | 91 87 | 4182 | 0.113780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.188510 Printed all double excitations greater than 0.066813 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= 0.194909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143302 3.899456 2 0.194998 5.306157 Converged root to diff. -0.000089 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.885535419633996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5023 % Double Excitation Contribution : 15.4977 % ||T1||/||T2|| : 2.3351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.734149 | | 1 1 | 2 4 | 86 | | -0.219103 | | 1 1 | 3 4 | 87 | | -0.444291 | | 1 1 | 4 4 | 88 | | -0.183925 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.145734 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.116386 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.223043 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.079812 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.082031 | | 1 1 1 1 | 7 1 4 4 | 91 85 | 4180 | 0.097462 | | 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.082971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.183850 Printed all double excitations greater than 0.078734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5199 % Double Excitation Contribution : 12.4801 % ||T1||/||T2|| : 2.6482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.825550 | | 1 1 | 3 4 | 87 | | -0.243353 | | 1 1 | 4 4 | 88 | | 0.295178 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.141686 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.091829 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.092966 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.114553 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.092447 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.125991 | | 1 1 1 1 | 7 2 4 4 | 91 86 | 4181 | 0.073516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.187104 Printed all double excitations greater than 0.070654 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143422 3.902725 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143422 3.902716 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.937110919757600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7077 % Double Excitation Contribution : 15.2923 % ||T1||/||T2|| : 2.3536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.734972 | | 1 1 | 2 4 | 86 | | -0.219367 | | 1 1 | 3 4 | 87 | | -0.444838 | | 1 1 | 4 4 | 88 | | -0.184339 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.144368 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.115336 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.221254 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.079137 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.081738 | | 1 1 1 1 | 7 1 4 4 | 91 85 | 4180 | 0.096876 | | 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.082458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.184074 Printed all double excitations greater than 0.078211 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.242214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1015907616 2.7644252472 2 0.1899838249 5.1697228534 3 0.2413104335 6.5663909187 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.978942329320802 @@ 1 2 -105.890549266049049 @@ 1 3 -105.839222657504280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7932 % Double Excitation Contribution (+/-): 0.2468 % / 0.9600 % ||T1||/||T2|| : 9.0478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.701700 | | 1 1 | 2 4 | 86 | | -0.264581 | | 1 1 | 3 4 | 87 | | -0.558039 | | 1 1 | 4 4 | 88 | | -0.215208 | | 1 1 | 7 4 | 91 | | -0.226041 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.034910 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.023771 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.023058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3258 % Double Excitation Contribution (+/-): 0.3120 % / 3.3622 % ||T1||/||T2|| : 5.1202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.837081 | | 1 1 | 3 4 | 87 | | -0.294159 | | 1 1 | 4 4 | 88 | | 0.313840 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.092054 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.089048 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.046999 | | 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.042973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.196291 Printed all double excitations greater than 0.038336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9770 % Double Excitation Contribution (+/-): 0.3046 % / 3.7184 % ||T1||/||T2|| : 4.8844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.655453 | | 1 1 | 3 4 | 87 | | 0.645755 | | 1 1 | 4 4 | 88 | | 0.212611 | | 1 1 | 7 4 | 91 | | 0.242719 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.042955 | | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.128731 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.046275 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.041609 | | 1 1 1 1 | 7 1 4 4 | 91 85 | (-) 4180 | 0.059512 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.042462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.195936 Printed all double excitations greater than 0.040115 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= 0.241310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101588 2.764340 2 0.189978 5.169567 3 0.241304 6.566228 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.839228642610948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7932 % Double Excitation Contribution (+/-): 0.2468 % / 0.9600 % ||T1||/||T2|| : 9.0478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.701704 | | 1 1 | 2 4 | 86 | | -0.264576 | | 1 1 | 3 4 | 87 | | -0.558037 | | 1 1 | 4 4 | 88 | | -0.215205 | | 1 1 | 7 4 | 91 | | -0.226040 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.034910 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.023771 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.023058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3258 % Double Excitation Contribution (+/-): 0.3120 % / 3.3622 % ||T1||/||T2|| : 5.1203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.837083 | | 1 1 | 3 4 | 87 | | -0.294153 | | 1 1 | 4 4 | 88 | | 0.313842 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.092054 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.089048 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.046999 | | 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.042973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.196291 Printed all double excitations greater than 0.038336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9770 % Double Excitation Contribution (+/-): 0.3046 % / 3.7184 % ||T1||/||T2|| : 4.8844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.655446 | | 1 1 | 3 4 | 87 | | 0.645761 | | 1 1 | 4 4 | 88 | | 0.212613 | | 1 1 | 7 4 | 91 | | 0.242722 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.042955 | | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.128731 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.046275 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.041609 | | 1 1 1 1 | 7 1 4 4 | 91 85 | (-) 4180 | 0.059511 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.042462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.195936 Printed all double excitations greater than 0.040115 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= 0.189978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101529 2.762747 2 0.190001 5.170181 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.890532418304517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8018 % Double Excitation Contribution (+/-): 0.2450 % / 0.9532 % ||T1||/||T2|| : 9.0808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.701813 | | 1 1 | 2 4 | 86 | | -0.264532 | | 1 1 | 3 4 | 87 | | -0.558073 | | 1 1 | 4 4 | 88 | | -0.215137 | | 1 1 | 7 4 | 91 | | -0.225994 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.034681 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.023724 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.022919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3895 % Double Excitation Contribution (+/-): 0.3081 % / 3.3024 % ||T1||/||T2|| : 5.1669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.837286 | | 1 1 | 3 4 | 87 | | -0.294442 | | 1 1 | 4 4 | 88 | | 0.313883 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.090898 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.088035 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.046706 | | 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.042587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.196356 Printed all double excitations greater than 0.038003 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.101529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101429 2.760023 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.101429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101429 2.760014 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.979104437023764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8160 % Double Excitation Contribution (+/-): 0.2422 % / 0.9418 % ||T1||/||T2|| : 9.1355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.701935 | | 1 1 | 2 4 | 86 | | -0.264460 | | 1 1 | 3 4 | 87 | | -0.558163 | | 1 1 | 4 4 | 88 | | -0.215002 | | 1 1 | 7 4 | 91 | | -0.225992 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.034294 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.023634 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.022677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198812 Printed all double excitations greater than 0.021763 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.331729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1891722892 5.1476398424 2 0.2758397411 7.5059811748 3 0.3301963712 8.9851003224 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.891360801796282 @@ 2 2 -105.804693349886350 @@ 2 3 -105.750336719727486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9381 % Double Excitation Contribution : 14.0619 % ||T1||/||T2|| : 2.4721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.796491 | | 2 1 | 2 4 | 47 | | -0.455647 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.095066 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.089729 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.167748 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.092440 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.154707 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.105939 | | 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.086358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.185406 Printed all double excitations greater than 0.074999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0479 % Double Excitation Contribution : 13.9521 % ||T1||/||T2|| : 2.4834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.458766 | | 2 1 | 2 4 | 47 | | 0.766659 | | 2 1 | 4 4 | 49 | | -0.217892 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.157936 | | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.082865 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.152752 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.093401 | | 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.086902 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.096437 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.085709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.185524 Printed all double excitations greater than 0.074705 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0091 % Double Excitation Contribution : 12.9909 % ||T1||/||T2|| : 2.5880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 48 | | 0.917374 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 1 3 | 2 73 | 6770 | -0.077494 | | 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.177484 | | 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.102691 | | 1 1 2 1 | 27 16 1 3 | 87 72 | 6761 | 0.159120 | | 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | 0.122816 | | 4 1 3 1 | 3 16 1 3 | 91 72 | 6765 | 0.088281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.186557 Printed all double excitations greater than 0.072086 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= 0.330196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189179 5.147813 2 0.275845 7.506134 3 0.330201 8.985213 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.750332582817919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9381 % Double Excitation Contribution : 14.0619 % ||T1||/||T2|| : 2.4721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.796488 | | 2 1 | 2 4 | 47 | | -0.455651 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.095067 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.089729 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.167748 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.092439 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.154706 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.105939 | | 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.086358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.185406 Printed all double excitations greater than 0.074998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0479 % Double Excitation Contribution : 13.9521 % ||T1||/||T2|| : 2.4834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.458769 | | 2 1 | 2 4 | 47 | | 0.766658 | | 2 1 | 4 4 | 49 | | -0.217891 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.157936 | | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.082864 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.152751 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.093401 | | 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.086901 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.096438 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.085709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.185524 Printed all double excitations greater than 0.074705 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0091 % Double Excitation Contribution : 12.9909 % ||T1||/||T2|| : 2.5880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 48 | | 0.917374 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 1 3 | 2 73 | 6770 | -0.077494 | | 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.177484 | | 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.102691 | | 1 1 2 1 | 27 16 1 3 | 87 72 | 6761 | 0.159120 | | 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | 0.122816 | | 4 1 3 1 | 3 16 1 3 | 91 72 | 6765 | 0.088281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.186557 Printed all double excitations greater than 0.072086 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= 0.275845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189270 5.150301 2 0.275930 7.508441 Converged root to diff. -0.000085 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.804602967526506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1841 % Double Excitation Contribution : 13.8159 % ||T1||/||T2|| : 2.4976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.797709 | | 2 1 | 2 4 | 47 | | -0.456169 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.094122 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.088970 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.165616 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.091359 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.152927 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.105228 | | 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.085615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.185671 Printed all double excitations greater than 0.074340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2784 % Double Excitation Contribution : 13.7216 % ||T1||/||T2|| : 2.5075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.459458 | | 2 1 | 2 4 | 47 | | 0.767668 | | 2 1 | 4 4 | 49 | | -0.218092 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.156267 | | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.082018 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.151432 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.092903 | | 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.086342 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.095010 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.084469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.185772 Printed all double excitations greater than 0.074085 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189406 5.153986 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189405 5.153974 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.891128007508783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5280 % Double Excitation Contribution : 13.4720 % ||T1||/||T2|| : 2.5343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.799463 | | 2 1 | 2 4 | 47 | | -0.456805 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.092761 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.087855 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.162640 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.089846 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.150425 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.104219 | | 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.084556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.186041 Printed all double excitations greater than 0.073408 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.328399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1870771035 5.0906269398 2 0.2731127919 7.4317771138 3 0.3280593816 8.9269498777 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.893455987479442 @@ 2 2 -105.807420299034774 @@ 2 3 -105.752473709314174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0004 % Double Excitation Contribution (+/-): 0.2970 % / 3.7025 % ||T1||/||T2|| : 4.8993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.826406 | | 2 1 | 2 4 | 47 | | -0.501255 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.048115 | | 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.045868 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.085542 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.047066 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.078957 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.054863 | | 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.044324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195960 Printed all double excitations greater than 0.039998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0402 % Double Excitation Contribution (+/-): 0.3012 % / 3.6586 % ||T1||/||T2|| : 4.9248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.505737 | | 2 1 | 2 4 | 47 | | 0.792266 | | 2 1 | 4 4 | 49 | | -0.248781 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.077915 | | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.042047 | | 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.072435 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.048491 | | 2 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.042019 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.054714 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.049745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196000 Printed all double excitations greater than 0.039798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2951 % Double Excitation Contribution (+/-): 0.2889 % / 3.4160 % ||T1||/||T2|| : 5.0982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 48 | | 0.964618 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 1 3 | 2 73 | (-) 6770 | 0.039205 | | 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.091998 | | 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.051221 | | 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | -0.083657 | | 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | -0.060733 | | 4 1 3 1 | 3 16 1 3 | 91 72 | (-) 6765 | -0.046697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196260 Printed all double excitations greater than 0.038496 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= 0.328059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187075 5.090564 2 0.273111 7.431717 3 0.328057 8.926896 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.752475703983492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0004 % Double Excitation Contribution (+/-): 0.2970 % / 3.7025 % ||T1||/||T2|| : 4.8993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.826408 | | 2 1 | 2 4 | 47 | | -0.501253 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.048114 | | 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.045867 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.085542 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.047066 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.078957 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.054863 | | 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.044324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195960 Printed all double excitations greater than 0.039998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0402 % Double Excitation Contribution (+/-): 0.3012 % / 3.6586 % ||T1||/||T2|| : 4.9248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.505734 | | 2 1 | 2 4 | 47 | | 0.792268 | | 2 1 | 4 4 | 49 | | -0.248782 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.077916 | | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.042048 | | 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.072436 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.048491 | | 2 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.042019 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.054713 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.049745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196000 Printed all double excitations greater than 0.039798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2951 % Double Excitation Contribution (+/-): 0.2889 % / 3.4160 % ||T1||/||T2|| : 5.0982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 48 | | 0.964618 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 1 3 | 2 73 | (-) 6770 | 0.039205 | | 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.091998 | | 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.051221 | | 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | -0.083657 | | 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | -0.060733 | | 4 1 3 1 | 3 16 1 3 | 91 72 | (-) 6765 | -0.046697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196260 Printed all double excitations greater than 0.038496 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= 0.273111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187131 5.092091 2 0.273170 7.433345 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.807362668746251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0808 % Double Excitation Contribution (+/-): 0.2928 % / 3.6264 % ||T1||/||T2|| : 4.9513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.826666 | | 2 1 | 2 4 | 47 | | -0.501590 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.047485 | | 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.045376 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.084282 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.046415 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.077933 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.054439 | | 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.043899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196042 Printed all double excitations greater than 0.039594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1142 % Double Excitation Contribution (+/-): 0.2967 % / 3.5891 % ||T1||/||T2|| : 4.9734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.506270 | | 2 1 | 2 4 | 47 | | 0.792373 | | 2 1 | 4 4 | 49 | | -0.248785 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.076973 | | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.041571 | | 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.071620 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.048167 | | 2 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.041684 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.053909 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.049099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196076 Printed all double excitations greater than 0.039425 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187224 5.094628 Converged root to diff. -0.000093 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.893308941589126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1935 % Double Excitation Contribution (+/-): 0.2869 % / 3.5196 % ||T1||/||T2|| : 5.0270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.827112 | | 2 1 | 2 4 | 47 | | -0.501913 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.046580 | | 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.044649 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.082533 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.045514 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.076483 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.053839 | | 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.043268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196157 Printed all double excitations greater than 0.039020 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.331729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1891722892 5.1476398424 2 0.2758397411 7.5059811748 3 0.3301963712 8.9851003224 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.891360801796282 @@ 3 2 -105.804693349886364 @@ 3 3 -105.750336719727500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9381 % Double Excitation Contribution : 14.0619 % ||T1||/||T2|| : 2.4721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.796491 | | 3 1 | 2 4 | 47 | | -0.455647 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.095066 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.089729 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.167748 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.092440 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.154707 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.105939 | | 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.086358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.185406 Printed all double excitations greater than 0.074999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0479 % Double Excitation Contribution : 13.9521 % ||T1||/||T2|| : 2.4834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.458766 | | 3 1 | 2 4 | 47 | | 0.766659 | | 3 1 | 4 4 | 49 | | -0.217892 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.157936 | | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.082865 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.152752 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.093401 | | 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.086902 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.096437 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.085709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.185524 Printed all double excitations greater than 0.074705 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0091 % Double Excitation Contribution : 12.9909 % ||T1||/||T2|| : 2.5880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 48 | | 0.917374 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 1 3 | 2 73 | 6770 | -0.077494 | | 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.177484 | | 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.102691 | | 1 1 3 1 | 21 16 1 3 | 87 72 | 6761 | 0.159120 | | 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | 0.122816 | | 1 1 3 1 | 25 16 1 3 | 91 72 | 6765 | 0.088281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.186557 Printed all double excitations greater than 0.072086 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= 0.330196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189179 5.147813 2 0.275845 7.506134 3 0.330201 8.985213 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.750332582817947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9381 % Double Excitation Contribution : 14.0619 % ||T1||/||T2|| : 2.4721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.796488 | | 3 1 | 2 4 | 47 | | -0.455651 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.095067 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.089729 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.167748 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.092439 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.154706 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.105939 | | 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.086358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.185406 Printed all double excitations greater than 0.074998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0479 % Double Excitation Contribution : 13.9521 % ||T1||/||T2|| : 2.4834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.458769 | | 3 1 | 2 4 | 47 | | 0.766658 | | 3 1 | 4 4 | 49 | | -0.217891 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.157936 | | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.082864 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.152751 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.093401 | | 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.086901 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.096438 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.085709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.185524 Printed all double excitations greater than 0.074705 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0091 % Double Excitation Contribution : 12.9909 % ||T1||/||T2|| : 2.5880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 48 | | 0.917374 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 1 3 | 2 73 | 6770 | -0.077494 | | 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.177484 | | 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.102691 | | 1 1 3 1 | 21 16 1 3 | 87 72 | 6761 | 0.159120 | | 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | 0.122816 | | 1 1 3 1 | 25 16 1 3 | 91 72 | 6765 | 0.088281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.186557 Printed all double excitations greater than 0.072086 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= 0.275845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189270 5.150301 2 0.275930 7.508441 Converged root to diff. -0.000085 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.804602967526520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1841 % Double Excitation Contribution : 13.8159 % ||T1||/||T2|| : 2.4976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.797709 | | 3 1 | 2 4 | 47 | | -0.456169 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.094122 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.088970 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.165616 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.091359 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.152927 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.105228 | | 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.085615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.185671 Printed all double excitations greater than 0.074340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2784 % Double Excitation Contribution : 13.7216 % ||T1||/||T2|| : 2.5075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.459458 | | 3 1 | 2 4 | 47 | | 0.767668 | | 3 1 | 4 4 | 49 | | -0.218092 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.156267 | | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.082018 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.151432 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.092903 | | 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.086342 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.095010 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.084469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.185772 Printed all double excitations greater than 0.074085 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189406 5.153986 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189405 5.153974 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.891128007508783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5280 % Double Excitation Contribution : 13.4720 % ||T1||/||T2|| : 2.5343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.799463 | | 3 1 | 2 4 | 47 | | -0.456805 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.092761 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.087855 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.162640 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.089846 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.150425 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.104219 | | 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.084556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.186041 Printed all double excitations greater than 0.073408 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.328399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1870771035 5.0906269398 2 0.2731127919 7.4317771138 3 0.3280593816 8.9269498777 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.893455987479442 @@ 3 2 -105.807420299034789 @@ 3 3 -105.752473709314188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0004 % Double Excitation Contribution (+/-): 0.2970 % / 3.7025 % ||T1||/||T2|| : 4.8993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.826406 | | 3 1 | 2 4 | 47 | | -0.501255 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.048115 | | 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.045868 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.085542 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.047066 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.078957 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.054863 | | 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.044324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195960 Printed all double excitations greater than 0.039998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0402 % Double Excitation Contribution (+/-): 0.3012 % / 3.6586 % ||T1||/||T2|| : 4.9248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.505737 | | 3 1 | 2 4 | 47 | | 0.792266 | | 3 1 | 4 4 | 49 | | -0.248781 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.077915 | | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.042047 | | 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.072435 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.048491 | | 3 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.042019 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.054714 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.049745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196000 Printed all double excitations greater than 0.039798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2951 % Double Excitation Contribution (+/-): 0.2889 % / 3.4160 % ||T1||/||T2|| : 5.0982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 48 | | 0.964618 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 1 3 | 2 73 | (-) 6770 | 0.039205 | | 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.091998 | | 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.051221 | | 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | -0.083657 | | 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | -0.060733 | | 1 1 3 1 | 25 16 1 3 | 91 72 | (-) 6765 | -0.046697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196260 Printed all double excitations greater than 0.038496 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= 0.328059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187075 5.090564 2 0.273111 7.431717 3 0.328057 8.926896 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.752475703983521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0004 % Double Excitation Contribution (+/-): 0.2970 % / 3.7025 % ||T1||/||T2|| : 4.8993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.826408 | | 3 1 | 2 4 | 47 | | -0.501253 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.048114 | | 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.045867 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.085542 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.047066 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.078957 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.054863 | | 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.044324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195960 Printed all double excitations greater than 0.039998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0402 % Double Excitation Contribution (+/-): 0.3012 % / 3.6586 % ||T1||/||T2|| : 4.9248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.505734 | | 3 1 | 2 4 | 47 | | 0.792268 | | 3 1 | 4 4 | 49 | | -0.248782 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.077916 | | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.042048 | | 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.072436 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.048491 | | 3 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.042019 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.054713 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.049745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196000 Printed all double excitations greater than 0.039798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2951 % Double Excitation Contribution (+/-): 0.2889 % / 3.4160 % ||T1||/||T2|| : 5.0982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 48 | | 0.964618 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 1 3 | 2 73 | (-) 6770 | 0.039205 | | 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.091998 | | 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.051221 | | 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | -0.083657 | | 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | -0.060733 | | 1 1 3 1 | 25 16 1 3 | 91 72 | (-) 6765 | -0.046697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196260 Printed all double excitations greater than 0.038496 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= 0.273111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187131 5.092091 2 0.273170 7.433345 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.807362668746265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0808 % Double Excitation Contribution (+/-): 0.2928 % / 3.6264 % ||T1||/||T2|| : 4.9513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.826666 | | 3 1 | 2 4 | 47 | | -0.501590 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.047485 | | 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.045376 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.084282 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.046415 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.077933 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.054439 | | 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.043899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196042 Printed all double excitations greater than 0.039594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1142 % Double Excitation Contribution (+/-): 0.2967 % / 3.5891 % ||T1||/||T2|| : 4.9734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.506270 | | 3 1 | 2 4 | 47 | | 0.792373 | | 3 1 | 4 4 | 49 | | -0.248785 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.076973 | | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.041571 | | 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.071620 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.048167 | | 3 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.041684 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.053909 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.049099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196076 Printed all double excitations greater than 0.039425 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187224 5.094628 Converged root to diff. -0.000093 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.893308941589126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1935 % Double Excitation Contribution (+/-): 0.2869 % / 3.5196 % ||T1||/||T2|| : 5.0270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.827112 | | 3 1 | 2 4 | 47 | | -0.501913 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.046580 | | 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.044649 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.082533 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.045514 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.076483 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.053839 | | 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.043268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196157 Printed all double excitations greater than 0.039020 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.575874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3248964339 8.8408816909 2 0.5573896615 15.1673442344 3 0.5595020479 15.2248251914 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.755636657076863 @@ 4 2 -105.523143429438036 @@ 4 3 -105.521031043072682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6483 % Double Excitation Contribution : 14.3517 % ||T1||/||T2|| : 2.4429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.919040 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.099699 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.195388 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.106921 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.179781 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.120306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.185093 Printed all double excitations greater than 0.075767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2002 % Double Excitation Contribution : 16.7998 % ||T1||/||T2|| : 2.2254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.556144 | | 2 3 | 2 1 | 41 | | -0.310413 | | 3 2 | 1 1 | 25 | | 0.556144 | | 3 2 | 2 1 | 26 | | -0.310413 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.135935 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.124492 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.135935 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.124492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.182428 Printed all double excitations greater than 0.081975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4010 % Double Excitation Contribution : 16.5990 % ||T1||/||T2|| : 2.2415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.561050 | | 2 3 | 2 1 | 41 | | -0.304205 | | 3 2 | 1 1 | 25 | | -0.561050 | | 3 2 | 2 1 | 26 | | 0.304205 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.137319 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.125776 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.137319 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.125776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.182648 Printed all double excitations greater than 0.081484 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= 0.559502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324927 8.841702 2 0.557713 15.176141 3 0.559826 15.233654 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= 0.559826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324925 8.841662 2 0.557709 15.176041 3 0.559818 15.233428 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.520714885657455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7367 % Double Excitation Contribution : 14.2633 % ||T1||/||T2|| : 2.4517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.919516 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.099419 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.194531 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.106494 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.179105 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.120036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.185188 Printed all double excitations greater than 0.075534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4400 % Double Excitation Contribution : 16.5600 % ||T1||/||T2|| : 2.2447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.556738 | | 2 3 | 2 1 | 41 | | -0.311121 | | 3 2 | 1 1 | 25 | | 0.556738 | | 3 2 | 2 1 | 26 | | -0.311121 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.134270 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.123166 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.134270 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.123166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.182691 Printed all double excitations greater than 0.081388 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6403 % Double Excitation Contribution : 16.3597 % ||T1||/||T2|| : 2.2611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.561640 | | 2 3 | 2 1 | 41 | | -0.304926 | | 3 2 | 1 1 | 25 | | -0.561640 | | 3 2 | 2 1 | 26 | | 0.304926 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.135659 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.124449 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.135659 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.124449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.182910 Printed all double excitations greater than 0.080894 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= 0.557709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324934 8.841892 2 0.557741 15.176909 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.522791932491614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7447 % Double Excitation Contribution : 14.2553 % ||T1||/||T2|| : 2.4525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.919559 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.099400 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.194460 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.106458 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.179049 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.120012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.185197 Printed all double excitations greater than 0.075512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4653 % Double Excitation Contribution : 16.5347 % ||T1||/||T2|| : 2.2468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.556813 | | 2 3 | 2 1 | 41 | | -0.311185 | | 3 2 | 1 1 | 25 | | 0.556813 | | 3 2 | 2 1 | 26 | | -0.311185 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.134094 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.123026 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.134094 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.123026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.182719 Printed all double excitations greater than 0.081326 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.324934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325271 8.851078 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.325271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325270 8.851052 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.755262893233251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7880 % Double Excitation Contribution : 13.2120 % ||T1||/||T2|| : 2.5630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.925127 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.095938 | | 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.073710 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.184254 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.101323 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.170870 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.116689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.186320 Printed all double excitations greater than 0.072697 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.575675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3254325447 8.8554700079 2 0.5552818396 15.1099874834 3 0.5589874569 15.2108224585 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.755100546276012 @@ 4 2 -105.525251251317229 @@ 4 3 -105.521545634053325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6916 % Double Excitation Contribution (+/-): 0.3318 % / 3.9766 % ||T1||/||T2|| : 4.7128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.971599 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.052795 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.102939 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.056190 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | -0.094775 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.063523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195644 Printed all double excitations greater than 0.041513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1205 % Double Excitation Contribution (+/-): 3.3662 % / 4.5133 % ||T1||/||T2|| : 3.4192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.574550 | | 2 3 | 2 1 | 41 | | 0.339401 | | 3 2 | 1 1 | 25 | | -0.574550 | | 3 2 | 2 1 | 26 | | 0.339401 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.068242 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.070312 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.060770 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.064430 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.068242 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.070312 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.060770 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.064430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.191959 Printed all double excitations greater than 0.056141 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8817 % Double Excitation Contribution (+/-): 3.4608 % / 4.6575 % ||T1||/||T2|| : 3.3642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.587348 | | 2 3 | 2 1 | 41 | | 0.321557 | | 3 2 | 1 1 | 25 | | 0.587348 | | 3 2 | 2 1 | 26 | | -0.321557 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.070157 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.072070 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.062467 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.065993 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.070157 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.072070 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.062467 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.065993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.191710 Printed all double excitations greater than 0.056985 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= 0.558987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325453 8.856020 2 0.555597 15.118558 3 0.559318 15.219816 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= 0.559318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325455 8.856089 2 0.555601 15.118662 3 0.559322 15.219920 Converged root to diff. -0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.521211294948657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7215 % Double Excitation Contribution (+/-): 0.3298 % / 3.9487 % ||T1||/||T2|| : 4.7300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.971752 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.052661 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.102432 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.055927 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | -0.094393 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.063354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195675 Printed all double excitations greater than 0.041369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2725 % Double Excitation Contribution (+/-): 3.2850 % / 4.4424 % ||T1||/||T2|| : 3.4555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.574763 | | 2 3 | 2 1 | 41 | | 0.339975 | | 3 2 | 1 1 | 25 | | -0.574763 | | 3 2 | 2 1 | 26 | | 0.339975 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.067150 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.069414 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.059906 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.063701 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.067150 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.069414 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.059906 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.063701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.192117 Printed all double excitations greater than 0.055597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0372 % Double Excitation Contribution (+/-): 3.3773 % / 4.5855 % ||T1||/||T2|| : 3.3998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.587630 | | 2 3 | 2 1 | 41 | | 0.322099 | | 3 2 | 1 1 | 25 | | 0.587630 | | 3 2 | 2 1 | 26 | | -0.322099 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.069040 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.071153 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.061584 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.065250 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.069040 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.071153 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.061584 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.065250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.191872 Printed all double excitations greater than 0.056437 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= 0.555601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325468 8.856447 2 0.555652 15.120054 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.524881321113611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7273 % Double Excitation Contribution (+/-): 0.3295 % / 3.9432 % ||T1||/||T2|| : 4.7333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.971782 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.052621 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.102341 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.055882 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | -0.094312 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.063324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195681 Printed all double excitations greater than 0.041341 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3013 % Double Excitation Contribution (+/-): 3.2708 % / 4.4279 % ||T1||/||T2|| : 3.4625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.574839 | | 2 3 | 2 1 | 41 | | 0.340047 | | 3 2 | 1 1 | 25 | | -0.574839 | | 3 2 | 2 1 | 26 | | 0.340047 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.066944 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.069231 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.059750 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.063554 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.066944 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.069231 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.059750 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.063554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.192147 Printed all double excitations greater than 0.055493 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.325468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325756 8.864280 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.325756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325758 8.864330 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.754774963465238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0801 % Double Excitation Contribution (+/-): 0.3090 % / 3.6109 % ||T1||/||T2|| : 4.9508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.973548 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.050596 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.096308 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.052800 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | -0.089417 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.061350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196041 Printed all double excitations greater than 0.039597 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -105.7344782808 Total MP2 energy: -106.0701186342 Total CC2 energy: -106.0779954203 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1387291 | 3.77501 | 30447.528 | 90.30 | | ^1A1 | 2 | 0.1761001 | 4.79193 | 38649.509 | 90.20 | | ^1A1 | 3 | 0.2296637 | 6.24947 | 50405.363 | 91.35 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0970830 | 2.64176 | 21307.252 | 98.91 | | ^3A1 | 2 | 0.1737995 | 4.72932 | 38144.576 | 97.14 | | ^3A1 | 3 | 0.2204867 | 5.99975 | 48391.229 | 96.72 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1710198 | 4.65369 | 37534.505 | 89.02 | | ^1B1 | 2 | 0.2570640 | 6.99507 | 56419.022 | 89.01 | | ^1B1 | 3 | 0.3160675 | 8.60063 | 69368.795 | 90.42 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1709626 | 4.65213 | 37521.960 | 96.97 | | ^3B1 | 2 | 0.2553277 | 6.94782 | 56037.952 | 96.93 | | ^3B1 | 3 | 0.3157546 | 8.59212 | 69300.117 | 97.34 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1710198 | 4.65369 | 37534.505 | 89.02 | | ^1B2 | 2 | 0.2570640 | 6.99507 | 56419.022 | 89.01 | | ^1B2 | 3 | 0.3160675 | 8.60063 | 69368.795 | 90.42 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1709626 | 4.65213 | 37521.960 | 96.97 | | ^3B2 | 2 | 0.2553277 | 6.94782 | 56037.952 | 96.93 | | ^3B2 | 3 | 0.3157546 | 8.59212 | 69300.117 | 97.34 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3096100 | 8.42492 | 67951.547 | 90.11 | | ^1A2 | 2 | 0.5188246 | 14.11794 | 113868.846 | 88.49 | | ^1A2 | 3 | 0.5201578 | 14.15421 | 114161.443 | 88.51 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3115848 | 8.47865 | 68384.969 | 97.15 | | ^3A2 | 2 | 0.5178275 | 14.09080 | 113649.994 | 95.02 | | ^3A2 | 3 | 0.5202899 | 14.15781 | 114190.429 | 94.90 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.9392662722 2 ^1A1 -105.9018952976 3 ^1A1 -105.8483316861 1 ^3A1 -105.9809124375 2 ^3A1 -105.9041959418 3 ^3A1 -105.8575087566 1 ^1B1 -105.9069756317 2 ^1B1 -105.8209314378 3 ^1B1 -105.7619279313 1 ^3B1 -105.9070327917 2 ^3B1 -105.8226677218 3 ^3B1 -105.7622408493 1 ^1B2 -105.9069756317 2 ^1B2 -105.8209314378 3 ^1B2 -105.7619279313 1 ^3B2 -105.9070327917 2 ^3B2 -105.8226677218 3 ^3B2 -105.7622408493 1 ^1A2 -105.7683853881 2 ^1A2 -105.5591707765 3 ^1A2 -105.5578376090 1 ^3A2 -105.7664105738 2 ^3A2 -105.5601679427 3 ^3A2 -105.5577055362 Total SCF energy: -105.7344782808 Total RSTAR energy: -106.0779954203 Total CCSD energy: -106.0692712456 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1484022 | 4.03823 | 32570.513 | 90.95 | | ^1A1 | 2 | 0.1971890 | 5.36579 | 43277.993 | 92.87 | | ^1A1 | 3 | 0.2504853 | 6.81605 | 54975.166 | 93.51 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0965418 | 2.62704 | 21188.473 | 99.12 | | ^3A1 | 2 | 0.1896465 | 5.16054 | 41622.587 | 98.05 | | ^3A1 | 3 | 0.2422141 | 6.59098 | 53159.852 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1909723 | 5.19662 | 41913.567 | 92.34 | | ^1B1 | 2 | 0.2776232 | 7.55451 | 60931.259 | 92.27 | | ^1B1 | 3 | 0.3317287 | 9.02680 | 72806.043 | 92.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1875707 | 5.10406 | 41167.015 | 97.95 | | ^3B1 | 2 | 0.2737536 | 7.44921 | 60081.968 | 97.92 | | ^3B1 | 3 | 0.3283986 | 8.93618 | 72075.169 | 97.98 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1909723 | 5.19662 | 41913.567 | 92.34 | | ^1B2 | 2 | 0.2776232 | 7.55451 | 60931.259 | 92.27 | | ^1B2 | 3 | 0.3317287 | 9.02680 | 72806.043 | 92.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1875707 | 5.10406 | 41167.015 | 97.95 | | ^3B2 | 2 | 0.2737536 | 7.44921 | 60081.968 | 97.92 | | ^3B2 | 3 | 0.3283986 | 8.93618 | 72075.169 | 97.98 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3265839 | 8.88680 | 71676.880 | 92.56 | | ^1A2 | 2 | 0.5738528 | 15.61533 | 125946.128 | 94.02 | | ^1A2 | 3 | 0.5758744 | 15.67034 | 126389.810 | 94.19 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3264853 | 8.88412 | 71655.249 | 97.90 | | ^3A2 | 2 | 0.5708650 | 15.53403 | 125290.393 | 97.85 | | ^3A2 | 3 | 0.5756745 | 15.66490 | 126345.952 | 97.78 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.9208690685 2 ^1A1 -105.8720821977 3 ^1A1 -105.8187859548 1 ^3A1 -105.9727294577 2 ^3A1 -105.8796247848 3 ^3A1 -105.8270571352 1 ^1B1 -105.8782989830 2 ^1B1 -105.7916480007 3 ^1B1 -105.7375425029 1 ^3B1 -105.8817005219 2 ^3B1 -105.7955176545 3 ^3B1 -105.7408726070 1 ^1B2 -105.8782989830 2 ^1B2 -105.7916480007 3 ^1B2 -105.7375425029 1 ^3B2 -105.8817005219 2 ^3B2 -105.7955176545 3 ^3B2 -105.7408726070 1 ^1A2 -105.7426873481 2 ^1A2 -105.4954184595 3 ^1A2 -105.4933968925 1 ^3A2 -105.7427859034 2 ^3A2 -105.4984062064 3 ^3A2 -105.4935967240 Total SCF energy: -105.7344782808 Total RSTAR energy: -106.0692712456 Total CC3 energy: -106.0805330910 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1434222 | 3.90272 | 31477.528 | 84.71 | | ^1A1 | 2 | 0.1949977 | 5.30616 | 42797.042 | 87.52 | | ^1A1 | 3 | 0.2487341 | 6.76840 | 54590.828 | 88.84 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1014287 | 2.76001 | 22261.016 | 98.82 | | ^3A1 | 2 | 0.1900007 | 5.17018 | 41700.327 | 96.39 | | ^3A1 | 3 | 0.2413044 | 6.56623 | 52960.204 | 95.98 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1894051 | 5.15397 | 41569.610 | 86.53 | | ^1B1 | 2 | 0.2759301 | 7.50844 | 60559.662 | 86.28 | | ^1B1 | 3 | 0.3302005 | 8.98521 | 72470.634 | 87.01 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1872241 | 5.09463 | 41090.951 | 96.19 | | ^3B1 | 2 | 0.2731704 | 7.43335 | 59953.977 | 96.11 | | ^3B1 | 3 | 0.3280574 | 8.92690 | 72000.273 | 96.30 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1894051 | 5.15397 | 41569.610 | 86.53 | | ^1B2 | 2 | 0.2759301 | 7.50844 | 60559.662 | 86.28 | | ^1B2 | 3 | 0.3302005 | 8.98521 | 72470.634 | 87.01 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1872241 | 5.09463 | 41090.951 | 96.19 | | ^3B2 | 2 | 0.2731704 | 7.43335 | 59953.977 | 96.11 | | ^3B2 | 3 | 0.3280574 | 8.92690 | 72000.273 | 96.30 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3252702 | 8.85105 | 71388.556 | 86.79 | | ^1A2 | 2 | 0.5577412 | 15.17691 | 122410.034 | 83.47 | | ^1A2 | 3 | 0.5598182 | 15.23343 | 122865.893 | 83.64 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3257581 | 8.86433 | 71495.644 | 96.08 | | ^3A2 | 2 | 0.5556518 | 15.12005 | 121951.466 | 92.30 | | ^3A2 | 3 | 0.5593218 | 15.21992 | 122756.944 | 92.04 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.9371109198 2 ^1A1 -105.8855354196 3 ^1A1 -105.8317989750 1 ^3A1 -105.9791044370 2 ^3A1 -105.8905324183 3 ^3A1 -105.8392286426 1 ^1B1 -105.8911280075 2 ^1B1 -105.8046029675 3 ^1B1 -105.7503325828 1 ^3B1 -105.8933089416 2 ^3B1 -105.8073626687 3 ^3B1 -105.7524757040 1 ^1B2 -105.8911280075 2 ^1B2 -105.8046029675 3 ^1B2 -105.7503325828 1 ^3B2 -105.8933089416 2 ^3B2 -105.8073626687 3 ^3B2 -105.7524757040 1 ^1A2 -105.7552628932 2 ^1A2 -105.5227919325 3 ^1A2 -105.5207148857 1 ^3A2 -105.7547749635 2 ^3A2 -105.5248813211 3 ^3A2 -105.5212112949 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 16457.612 1653.976 Date and time (Linux) : Wed Oct 9 17:14:47 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 34 minutes 20 seconds Total wall time used in DALTON: 27 minutes 34 seconds Date and time (Linux) : Wed Oct 9 17:14:47 2019 Host name : nazare070.cluster