************************************************************************ *************** 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 16:47:00 2019 Host name : nazare077.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 1.200 ******************************************************************* *********** 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 0.32363627 Isotope 1 3 : 0.00000000 0.00000000 -0.87636373 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 12.0000 95 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.8763637289 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3236362711 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 : 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 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 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.066131 0.000000 1.000000 0.000000 IC 2.066131 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 244601.66 MHz ( 8.159033 cm-1) @ Nuclear repulsion energy : 22.500000000000 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 0.28363525 0.72092886 2.40475982 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 1.08 seconds Total CPU time used in HERMIT: 1.11 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 -26.394731 -3.158043 -1.247899 -0.404883 -0.177688 -0.105956 Huckel EWMO eigenvalues for symmetry : 2 -0.747648 -0.112352 Huckel EWMO eigenvalues for symmetry : 3 -0.747648 -0.112352 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:47:00 2019 Host name : nazare077.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 0.35 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -103.764867944 4.93D+00 -1.04D+02 4 1 1 0 Virial theorem: -V/T = 1.897609 @ MULPOP Li 0.60; F -0.60; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -104.653538034 1.12D+00 -8.89D-01 4 1 1 0 Virial theorem: -V/T = 1.938246 @ MULPOP Li 0.14; F -0.14; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -104.789633929 4.38D-01 -1.36D-01 4 1 1 0 Virial theorem: -V/T = 1.937007 @ MULPOP Li -0.06; F 0.06; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -104.868870682 4.00D-01 -7.92D-02 4 1 1 0 Virial theorem: -V/T = 1.946920 @ MULPOP Li -0.26; F 0.26; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -104.924899912 3.70D-01 -5.60D-02 4 1 1 0 Virial theorem: -V/T = 1.949840 @ MULPOP Li -0.34; F 0.34; 5 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 6 -104.989385748 3.20D-01 -6.45D-02 4 1 1 0 Virial theorem: -V/T = 1.956758 @ MULPOP Li -0.49; F 0.49; 6 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 7 -105.008147642 1.68D-01 -1.88D-02 4 1 1 0 Virial theorem: -V/T = 1.957315 @ MULPOP Li -0.56; F 0.56; 7 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 8 -105.015392163 4.05D-02 -7.24D-03 4 1 1 0 Virial theorem: -V/T = 1.957981 @ MULPOP Li -0.60; F 0.60; ----------------------------------------------------------------------------- @ 9 -105.015532229 2.00D-02 -1.40D-04 4 1 1 0 Virial theorem: -V/T = 1.958404 @ MULPOP Li -0.61; F 0.61; ----------------------------------------------------------------------------- @ 10 -105.015567874 7.32D-03 -3.56D-05 4 1 1 0 Virial theorem: -V/T = 1.958606 @ MULPOP Li -0.61; F 0.61; ----------------------------------------------------------------------------- @ 11 -105.015573994 1.20D-03 -6.12D-06 4 1 1 0 Virial theorem: -V/T = 1.958555 @ MULPOP Li -0.61; F 0.61; ----------------------------------------------------------------------------- @ 12 -105.015574273 1.99D-04 -2.79D-07 4 1 1 0 Virial theorem: -V/T = 1.958556 @ MULPOP Li -0.61; F 0.61; ----------------------------------------------------------------------------- @ 13 -105.015574279 3.62D-05 -5.93D-09 4 1 1 0 Virial theorem: -V/T = 1.958553 @ MULPOP Li -0.61; F 0.61; ----------------------------------------------------------------------------- @ 14 -105.015574279 5.25D-06 -2.02D-10 4 1 1 0 Virial theorem: -V/T = 1.958553 @ MULPOP Li -0.61; F 0.61; ----------------------------------------------------------------------------- @ 15 -105.015574279 1.83D-06 -4.62D-12 4 1 1 0 Virial theorem: -V/T = 1.958553 @ MULPOP Li -0.61; F 0.61; ----------------------------------------------------------------------------- @ 16 -105.015574279 4.21D-07 -2.27D-13 4 1 1 0 @ *** DIIS converged in 16 iterations ! @ Converged SCF energy, gradient: -105.015574279494 4.21D-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 -26.69862602 -3.52945949 -1.56983865 -0.26051373 0.03442958 0.05856765 0.14503027 0.17727809 0.23270842 0.26200806 0.38700548 0.53688006 0.67444077 0.75640566 0.76649083 0.78110879 0.91187637 1.48561147 1.53198288 2.12648120 2.29731600 2.98132490 3.73864560 5.16879594 2 B1 -1.11236669 0.03974506 0.15131359 0.23311657 0.45582971 0.69061936 0.76098119 0.79585640 1.13123196 1.65316511 2.94480763 4.31949641 6.94758908 7.03774997 8.86229449 9.35119513 3 B2 -1.11236669 0.03974506 0.15131359 0.23311657 0.45582971 0.69061936 0.76098119 0.79585640 1.13123196 1.65316511 2.94480763 4.31949641 6.94758908 7.03774997 8.86229449 9.35119513 4 A2 0.23270842 0.67444077 0.78110879 2.29731600 6.87802461 8.68284627 E(LUMO) : 0.03442958 au (symmetry 1) - E(HOMO) : -0.26051373 au (symmetry 1) ------------------------------------------ gap : 0.29494331 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.630 0.099 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -105.015574279494 @ Nuclear repulsion: 22.500000000000 @ Electronic energy: -127.515574279494 @ Final gradient norm: 0.000000421291 Date and time (Linux) : Wed Oct 9 16:47:00 2019 Host name : nazare077.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 -0.0016 -1.3841 0.1749 0.2936 -0.0619 -0.1479 0.0359 2 Li :s -0.0025 -2.8822 -1.0970 2.8161 -0.3726 -0.2001 1.4865 3 Li :s -0.0048 1.1861 0.5296 -1.7013 0.5266 1.6825 -1.6943 4 Li :s 0.0006 1.4961 0.5783 -1.6085 1.4396 2.5401 -1.1131 5 Li :pz -0.0083 -0.4876 -0.2359 3.3296 1.3939 2.9400 1.4036 6 Li :pz 0.0047 0.2628 0.1160 -1.7725 -1.0311 -1.2007 -2.6402 7 Li :pz 0.0031 0.1851 0.0921 -1.2780 0.5134 -1.7618 0.5352 8 Li :dxx 0.0006 0.0698 0.0157 -0.0795 -0.0796 -0.2712 0.1138 9 Li :dyy 0.0006 0.0698 0.0157 -0.0795 -0.0796 -0.2712 0.1138 10 Li :dzz -0.0000 0.0236 0.0040 0.0839 -0.0697 -0.2645 0.3493 11 Li :dxx 0.0008 0.0460 0.0073 -0.0303 -0.2220 -0.4839 0.2580 12 Li :dyy 0.0008 0.0460 0.0073 -0.0303 -0.2220 -0.4839 0.2580 13 Li :dzz 0.0007 0.0546 0.0106 -0.1039 -0.2006 -0.6193 -0.0747 14 Li :fxxz -0.0000 0.0080 0.0047 -0.0422 0.0027 -0.0535 0.0699 15 Li :fyyz -0.0000 0.0080 0.0047 -0.0422 0.0027 -0.0535 0.0699 16 Li :fzzz -0.0001 0.0004 0.0030 -0.0275 -0.0048 -0.0987 0.1084 17 F :s -0.9936 0.0116 -0.0241 0.0433 -0.0036 0.0048 0.0058 18 F :s 0.0191 -0.4378 -0.9691 0.4693 -0.0248 0.1128 0.1668 19 F :s -0.0087 0.0144 -0.0107 0.0279 0.0363 0.0379 0.0275 20 F :s 0.0044 0.2439 0.0377 -0.6329 -0.6449 -1.2813 0.0973 21 F :pz 0.0078 0.3773 -0.4006 -0.6148 -0.1236 -0.2840 -0.1970 22 F :pz -0.0048 -0.1345 0.0703 0.0577 0.0350 0.0753 0.0168 23 F :pz -0.0021 -0.0625 0.1036 -0.1239 0.1559 0.4947 -0.5647 26 F :dzz -0.0017 -0.0209 0.0073 0.0056 0.0044 0.0026 -0.0034 27 F :dxx -0.0031 0.0179 -0.0150 0.0213 0.0296 0.0376 0.0253 28 F :dyy -0.0031 0.0179 -0.0150 0.0213 0.0296 0.0376 0.0253 29 F :dzz -0.0027 -0.0170 -0.0070 0.0308 0.0173 -0.0040 0.0079 32 F :fzzz -0.0000 0.0171 -0.0025 -0.0122 -0.0001 -0.0010 -0.0006 Orbital 8 9 10 11 12 13 14 1 Li :s 0.5079 -0.0000 0.8055 0.4118 -0.6589 0.0000 1.5266 2 Li :s 4.1020 -0.0000 5.4195 0.4234 -4.4336 0.0000 9.9712 3 Li :s -4.3294 0.0000 -8.5923 -8.2878 4.0568 -0.0000 -26.3065 4 Li :s -4.2840 0.0000 -4.6119 -2.1481 3.2185 -0.0000 -7.1018 5 Li :pz -1.0431 0.0000 -3.1384 -3.3715 4.6484 -0.0000 -11.9872 6 Li :pz 1.4960 -0.0000 1.0336 0.6643 -4.5615 0.0000 5.9105 7 Li :pz -0.0488 -0.0000 1.4226 1.6559 -1.1436 0.0000 4.6660 8 Li :dxx 0.2317 -0.1153 0.6677 0.5798 0.1334 0.6078 2.3598 9 Li :dyy 0.2317 0.1153 0.6677 0.5798 0.1334 -0.6078 2.3598 10 Li :dzz 0.3840 0.0000 0.5650 1.2877 0.1505 -0.0000 2.7072 11 Li :dxx 0.8799 0.5771 0.7692 1.5652 -0.5504 -0.4001 2.3164 12 Li :dyy 0.8799 -0.5771 0.7692 1.5652 -0.5504 0.4001 2.3164 13 Li :dzz 0.5469 0.0000 1.6780 1.0971 -0.3654 -0.0000 2.7255 14 Li :fxxz -0.0190 0.0194 0.0938 0.1017 0.3452 0.2672 -0.0055 15 Li :fyyz -0.0190 -0.0194 0.0938 0.1017 0.3452 -0.2672 -0.0055 16 Li :fzzz 0.0061 0.0000 0.1913 0.3609 0.3289 -0.0000 0.7735 17 F :s 0.0200 -0.0000 0.0485 -0.0033 -0.0675 -0.0000 0.0234 18 F :s 0.0618 -0.0000 0.2360 -0.0396 -0.5381 -0.0000 0.0798 19 F :s -0.1028 0.0000 -0.0013 -0.1279 0.2577 0.0000 -0.2102 20 F :s 1.4444 -0.0000 2.0855 2.9801 -2.5412 0.0000 8.0954 21 F :pz -0.3933 0.0000 -0.3370 0.3500 -0.0235 -0.0000 0.1553 22 F :pz -0.0738 0.0000 -0.1437 -0.0297 0.0960 -0.0000 -0.2642 23 F :pz -0.8210 -0.0000 -1.3336 -1.8332 -0.0520 0.0000 -5.3840 24 F :dxx -0.0084 -0.0000 -0.0031 -0.0143 0.0272 0.0107 -0.0137 25 F :dyy -0.0084 0.0000 -0.0031 -0.0143 0.0272 -0.0107 -0.0137 26 F :dzz -0.0106 -0.0000 0.0035 -0.0026 0.0197 0.0000 -0.0199 27 F :dxx -0.0799 0.0140 -0.0125 -0.1316 0.2111 0.0129 -0.1966 28 F :dyy -0.0799 -0.0140 -0.0125 -0.1316 0.2111 -0.0129 -0.1966 29 F :dzz -0.0322 -0.0000 0.0848 -0.0092 0.1340 0.0000 0.0294 32 F :fzzz -0.0093 0.0000 -0.0142 -0.0081 0.0155 -0.0000 -0.0247 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.9912 -0.1631 -0.4897 -1.9125 -2.9582 -2.3146 0.0000 2 Li :px 0.5123 0.4801 2.2838 0.9785 3.5653 2.2415 -0.0000 3 Li :px 0.3813 -1.1544 -0.9478 0.7412 0.4720 0.5857 -0.0000 4 Li :dxz -0.1001 0.0211 -0.0766 -0.4567 0.2703 -1.4620 0.0000 5 Li :dxz 0.0254 -0.0551 0.1361 1.2074 -0.2812 0.6773 -0.0000 6 Li :fxxx 0.0192 -0.0213 -0.0673 0.0162 -0.2573 -0.0683 0.2041 7 Li :fxyy 0.0192 -0.0213 -0.0673 0.0162 -0.2573 -0.0683 -0.6123 8 Li :fxzz -0.0051 -0.0195 -0.0834 0.0057 -0.1561 -0.7189 0.0000 9 F :px -1.0144 0.0683 -0.1696 -0.0534 0.3571 0.1215 -0.0000 10 F :px -0.0519 -0.0112 -0.0528 0.0686 -0.0832 0.1474 0.0000 11 F :px 0.2856 -0.0020 0.0693 0.3268 -0.0454 0.9924 -0.0000 12 F :dxz 0.0188 -0.0015 0.0021 0.0069 -0.0024 -0.0172 -0.0000 13 F :dxz 0.0445 -0.0022 0.0085 -0.0128 0.0159 -0.1070 0.0000 14 F :fxxx 0.0051 0.0009 0.0032 -0.0053 0.0074 -0.0134 0.0004 15 F :fxyy 0.0051 0.0009 0.0032 -0.0053 0.0074 -0.0134 -0.0012 16 F :fxzz -0.0119 0.0022 0.0028 -0.0022 0.0148 0.0066 -0.0000 Orbital 8 9 10 11 1 Li :px 0.4432 9.2028 20.2734 25.8452 2 Li :px 0.0633 -3.8488 -11.6102 -13.5772 3 Li :px -0.2558 -3.7997 -7.5130 -9.9121 4 Li :dxz -1.0289 1.1320 3.2697 2.8239 5 Li :dxz 0.5646 -0.4820 -0.5045 -0.4973 6 Li :fxxx -0.1906 -0.4347 -0.0998 -0.3991 7 Li :fxyy -0.1906 -0.4347 -0.0998 -0.3991 8 Li :fxzz 0.3696 -0.1786 0.7454 0.1027 9 F :px 0.0638 -0.3868 0.1132 0.6396 10 F :px -0.0322 -0.8596 0.7227 -0.7448 11 F :px 0.1524 -0.3205 -6.2529 -5.6576 12 F :dxz 0.0017 -0.0156 -0.0428 -0.0017 13 F :dxz -0.0409 0.0174 -0.1757 1.4958 14 F :fxxx 0.0007 0.0542 -0.0397 0.0576 15 F :fxyy 0.0007 0.0542 -0.0397 0.0576 16 F :fxzz 0.0067 0.0408 -0.0593 0.0032 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.9912 -0.1631 -0.4897 -1.9125 -2.9582 -2.3146 0.0000 2 Li :py 0.5123 0.4801 2.2838 0.9785 3.5653 2.2415 -0.0000 3 Li :py 0.3813 -1.1544 -0.9478 0.7412 0.4720 0.5857 -0.0000 4 Li :dyz -0.1001 0.0211 -0.0766 -0.4567 0.2703 -1.4620 0.0000 5 Li :dyz 0.0254 -0.0551 0.1361 1.2074 -0.2812 0.6773 0.0000 6 Li :fxxy 0.0192 -0.0213 -0.0673 0.0162 -0.2573 -0.0683 -0.6123 7 Li :fyyy 0.0192 -0.0213 -0.0673 0.0162 -0.2573 -0.0683 0.2041 8 Li :fyzz -0.0051 -0.0195 -0.0834 0.0057 -0.1561 -0.7189 0.0000 9 F :py -1.0144 0.0683 -0.1696 -0.0534 0.3571 0.1215 -0.0000 10 F :py -0.0519 -0.0112 -0.0528 0.0686 -0.0832 0.1474 0.0000 11 F :py 0.2856 -0.0020 0.0693 0.3268 -0.0454 0.9924 -0.0000 12 F :dyz 0.0188 -0.0015 0.0021 0.0069 -0.0024 -0.0172 0.0000 13 F :dyz 0.0445 -0.0022 0.0085 -0.0128 0.0159 -0.1070 -0.0000 14 F :fxxy 0.0051 0.0009 0.0032 -0.0053 0.0074 -0.0134 -0.0012 15 F :fyyy 0.0051 0.0009 0.0032 -0.0053 0.0074 -0.0134 0.0004 16 F :fyzz -0.0119 0.0022 0.0028 -0.0022 0.0148 0.0066 -0.0000 Orbital 8 9 10 11 1 Li :py 0.4432 9.2028 20.2734 25.8452 2 Li :py 0.0633 -3.8488 -11.6102 -13.5772 3 Li :py -0.2558 -3.7997 -7.5130 -9.9121 4 Li :dyz -1.0289 1.1320 3.2697 2.8239 5 Li :dyz 0.5646 -0.4820 -0.5045 -0.4973 6 Li :fxxy -0.1906 -0.4347 -0.0998 -0.3991 7 Li :fyyy -0.1906 -0.4347 -0.0998 -0.3991 8 Li :fyzz 0.3696 -0.1786 0.7454 0.1027 9 F :py 0.0638 -0.3868 0.1132 0.6396 10 F :py -0.0322 -0.8596 0.7227 -0.7448 11 F :py 0.1524 -0.3205 -6.2529 -5.6576 12 F :dyz 0.0017 -0.0156 -0.0428 -0.0017 13 F :dyz -0.0409 0.0174 -0.1757 1.4958 14 F :fxxy 0.0007 0.0542 -0.0397 0.0576 15 F :fyyy 0.0007 0.0542 -0.0397 0.0576 16 F :fyzz 0.0067 0.0408 -0.0593 0.0032 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2307 -1.2157 -0.7675 -0.6201 -0.0496 -0.2322 2 Li :dxy 1.1542 0.8002 0.4510 0.2936 0.0356 0.1068 3 Li :fxyz 0.0389 -0.5343 0.8470 -0.2893 0.0423 -0.1121 4 F :dxy -0.0001 -0.0214 0.0040 0.0107 0.0530 -1.1787 5 F :dxy 0.0281 -0.0258 -0.0318 1.1099 -0.0527 0.7015 6 F :fxyz -0.0017 0.0049 0.0042 -0.0265 -0.9999 -0.0488 Total CPU time used in SIRIUS : 0.71 seconds Total wall time used in SIRIUS : 0.11 seconds Date and time (Linux) : Wed Oct 9 16:47:00 2019 Host name : nazare077.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 : -105.3439401822453618 Iter. 1: Coupled cluster CC2 energy : -105.3438535907876172 Iter. 2: Coupled cluster CC2 energy : -105.3489863039255852 Iter. 3: Coupled cluster CC2 energy : -105.3507687934364156 Iter. 4: Coupled cluster CC2 energy : -105.3505814102360176 Iter. 5: Coupled cluster CC2 energy : -105.3505151999953000 Iter. 6: Coupled cluster CC2 energy : -105.3505920661035304 Iter. 7: Coupled cluster CC2 energy : -105.3505886597903469 Iter. 8: Coupled cluster CC2 energy : -105.3505843150310000 Iter. 9: Coupled cluster CC2 energy : -105.3505848941933323 Iter. 10: Coupled cluster CC2 energy : -105.3505850939843356 Iter. 11: Coupled cluster CC2 energy : -105.3505852016802606 Iter. 12: Coupled cluster CC2 energy : -105.3505852279161559 Iter. 13: Coupled cluster CC2 energy : -105.3505852297733156 CC2 energy converged to within 0.10D-07 is -105.350585229773 Final 2-norm of the CC vector function: 2.79536461D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.0155742795 Total MP2 energy: -105.3439401822 Total CC2 energy: -105.3505852298 +--------------------------------------------+ ! 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 0.1518625551 4.1323903336 2 0.1718904088 4.6773759545 3 0.2113675499 5.7516036111 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.198722674683907 @@ 1 2 -105.178694821022063 @@ 1 3 -105.139217679827055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8551 % Double Excitation Contribution : 7.1449 % ||T1||/||T2|| : 3.6050 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 | | 0.911961 | | 1 1 | 4 4 | 88 | | 0.232086 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.092324 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.142163 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.109551 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.110013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.192723 Printed all double excitations greater than 0.053460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0455 % Double Excitation Contribution : 3.9545 % ||T1||/||T2|| : 4.9282 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 | | 0.776809 | | 1 1 | 3 4 | 87 | | 0.392992 | | 1 1 | 4 4 | 88 | | 0.413254 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.094414 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.042002 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.069989 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.040044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.196006 Printed all double excitations greater than 0.039772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8479 % Double Excitation Contribution : 5.1521 % ||T1||/||T2|| : 4.2907 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 | | 0.556237 | | 1 1 | 3 4 | 87 | | -0.451340 | | 1 1 | 4 4 | 88 | | -0.603912 | | 1 1 | 7 4 | 91 | | 0.233923 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.049042 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.124780 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.103553 | | 1 1 1 1 | 4 3 4 4 | 88 87 | 3915 | -0.046119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.194780 Printed all double excitations greater than 0.045396 -------------------------- 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 0.0660582406 1.7975361643 2 0.1369837747 3.7275181228 3 0.2052655457 5.5855596287 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.284526989204991 @@ 1 2 -105.213601455115082 @@ 1 3 -105.145319684087227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6134 % Double Excitation Contribution (+/-): 0.0834 % / 0.3031 % ||T1||/||T2|| : 16.0528 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 | | 0.593986 | | 1 1 | 3 4 | 87 | | 0.480870 | | 1 1 | 4 4 | 88 | | 0.510699 | | 1 1 | 6 4 | 90 | | 0.223545 | | 1 1 | 7 4 | 91 | | -0.277166 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.017215 | | 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | 0.012642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199613 Printed all double excitations greater than 0.012435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8185 % Double Excitation Contribution (+/-): 0.1171 % / 1.0644 % ||T1||/||T2|| : 9.1455 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 | | 0.883243 | | 1 1 | 3 4 | 87 | | -0.395526 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.057945 | | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.023337 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.043052 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.040659 | | 1 1 1 1 | 11 1 4 4 | 95 85 | (-) 4550 | 0.022059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3621 % Double Excitation Contribution (+/-): 0.1120 % / 1.5259 % ||T1||/||T2|| : 7.7494 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 | | 0.762643 | | 1 1 | 3 4 | 87 | | -0.409026 | | 1 1 | 4 4 | 88 | | -0.382659 | | 1 1 | 7 4 | 91 | | 0.236473 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.047363 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.052626 | | 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.065227 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.045606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.025596 ******************************************************************************* -------------------------- 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 0.1535816962 4.1791705423 2 0.2447937505 6.6611767974 3 0.2871352467 7.8133475181 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.197003533595378 @@ 2 2 -105.105791479260986 @@ 2 3 -105.063449983076609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5327 % Double Excitation Contribution : 7.4673 % ||T1||/||T2|| : 3.5202 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 | | 0.879552 | | 2 1 | 2 4 | 47 | | -0.385307 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.082590 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.152902 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.110020 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.092960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.192388 Printed all double excitations greater than 0.054653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8785 % Double Excitation Contribution : 7.1215 % ||T1||/||T2|| : 3.6114 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 | | 0.382065 | | 2 1 | 2 4 | 47 | | 0.867284 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.060142 | | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.120689 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.053645 | | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.113591 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.082959 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.090410 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.054145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.192747 Printed all double excitations greater than 0.053372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2786 % Double Excitation Contribution : 6.7214 % ||T1||/||T2|| : 3.7253 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 | | 0.956188 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | 0.063638 | | 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.128621 | | 1 1 2 1 | 28 16 1 3 | 88 72 | 6762 | 0.097376 | | 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | 0.106789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.193162 Printed all double excitations greater than 0.051851 ******************************************************************************* -------------------------- 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 0.1446276913 3.9355196746 2 0.2318878557 6.3099895346 3 0.2821692578 7.6782160875 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.205957538500314 @@ 2 2 -105.118697374091724 @@ 2 3 -105.068415971928047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6751 % Double Excitation Contribution (+/-): 0.1085 % / 1.2164 % ||T1||/||T2|| : 8.6300 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 | | 0.846066 | | 2 1 | 2 4 | 47 | | -0.498181 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | -0.031361 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.058098 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.042857 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.044317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3067 % Double Excitation Contribution (+/-): 0.1092 % / 1.5841 % ||T1||/||T2|| : 7.6195 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 | | 0.497545 | | 2 1 | 2 4 | 47 | | 0.797481 | | 2 1 | 3 4 | 48 | | -0.218706 | | 2 1 | 4 4 | 49 | | -0.222613 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.029053 | | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.053703 | | 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.031609 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.035345 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | -0.028233 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.052483 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.039880 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.035783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.198299 Printed all double excitations greater than 0.026025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7254 % Double Excitation Contribution (+/-): 0.1123 % / 1.1623 % ||T1||/||T2|| : 8.8010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 47 | | 0.246916 | | 2 1 | 3 4 | 48 | | 0.952481 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | -0.031097 | | 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.054668 | | 1 1 2 1 | 28 16 1 3 | 88 72 | (-) 6762 | -0.043706 | | 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | -0.041327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.022579 ******************************************************************************* -------------------------- 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 0.1535816962 4.1791705423 2 0.2447937505 6.6611767974 3 0.2871352467 7.8133475181 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.197003533595378 @@ 3 2 -105.105791479261015 @@ 3 3 -105.063449983076595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5327 % Double Excitation Contribution : 7.4673 % ||T1||/||T2|| : 3.5202 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 | | 0.879552 | | 3 1 | 2 4 | 47 | | -0.385307 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.082590 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.152902 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.110020 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.092960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.192388 Printed all double excitations greater than 0.054653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8785 % Double Excitation Contribution : 7.1215 % ||T1||/||T2|| : 3.6114 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 | | 0.382065 | | 3 1 | 2 4 | 47 | | 0.867284 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.060142 | | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.120689 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.053645 | | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.113591 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.082959 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.090410 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.054145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.192747 Printed all double excitations greater than 0.053372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2786 % Double Excitation Contribution : 6.7214 % ||T1||/||T2|| : 3.7253 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 | | 0.956188 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | 0.063638 | | 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.128621 | | 1 1 3 1 | 22 16 1 3 | 88 72 | 6762 | 0.097376 | | 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | 0.106789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.193162 Printed all double excitations greater than 0.051851 ******************************************************************************* -------------------------- 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 0.1446276913 3.9355196746 2 0.2318878557 6.3099895346 3 0.2821692578 7.6782160875 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.205957538500314 @@ 3 2 -105.118697374091738 @@ 3 3 -105.068415971928005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6751 % Double Excitation Contribution (+/-): 0.1085 % / 1.2164 % ||T1||/||T2|| : 8.6300 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 | | 0.846066 | | 3 1 | 2 4 | 47 | | -0.498181 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | -0.031361 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.058098 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.042857 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.044317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3067 % Double Excitation Contribution (+/-): 0.1092 % / 1.5841 % ||T1||/||T2|| : 7.6195 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 | | 0.497545 | | 3 1 | 2 4 | 47 | | 0.797481 | | 3 1 | 3 4 | 48 | | -0.218706 | | 3 1 | 4 4 | 49 | | -0.222613 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.029053 | | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.053703 | | 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.031609 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.035345 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | -0.028233 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.052483 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.039880 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.035783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.198299 Printed all double excitations greater than 0.026025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7254 % Double Excitation Contribution (+/-): 0.1123 % / 1.1623 % ||T1||/||T2|| : 8.8010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 47 | | 0.246916 | | 3 1 | 3 4 | 48 | | 0.952481 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | -0.031097 | | 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.054668 | | 1 1 3 1 | 22 16 1 3 | 88 72 | (-) 6762 | -0.043706 | | 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | -0.041327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.022579 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2868923914 7.8067390889 2 0.6007263416 16.3465952853 3 0.6598291802 17.9548653359 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.063692838388562 @@ 4 2 -104.749858888211847 @@ 4 3 -104.690756049553897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3701 % Double Excitation Contribution : 6.6299 % ||T1||/||T2|| : 3.7528 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 | | 0.961826 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.052126 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.068943 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.135036 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.053922 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.117776 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.084533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.193256 Printed all double excitations greater than 0.051497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2434 % Double Excitation Contribution : 99.7566 % ||T1||/||T2|| : 0.0494 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 | | -0.026875 | | 4 1 | 2 4 | 20 | | 0.040191 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.998637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.009867 Printed all double excitations greater than 0.199756 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4479 % Double Excitation Contribution : 5.5521 % ||T1||/||T2|| : 4.1244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 20 | | -0.964934 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 24 1 2 | 30 52 | 11620 | -0.075872 | | 3 1 2 1 | 8 24 1 2 | 32 52 | 11622 | -0.083313 | | 3 1 2 1 | 10 24 1 2 | 34 52 | 11624 | -0.051858 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | -0.102985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194369 Printed all double excitations greater than 0.047126 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2876603972 7.8276375909 2 0.6005192904 16.3409611355 3 0.6588324424 17.9277427198 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.062924832546457 @@ 4 2 -104.750065939412949 @@ 4 3 -104.691752787387060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6813 % Double Excitation Contribution (+/-): 0.1123 % / 1.2065 % ||T1||/||T2|| : 8.6505 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 | | 0.987846 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 22 1 2 | 5 50 | (-) 11487 | -0.023154 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.031374 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.059762 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.047191 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.044515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0020 % Double Excitation Contribution (+/-): 0.0000 % / 99.9980 % ||T1||/||T2|| : 0.0044 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 | | 0.003101 | | 3 2 | 1 1 | 25 | | -0.003102 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | 0.999990 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000887 Printed all double excitations greater than 0.199998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8430 % Double Excitation Contribution (+/-): 0.0862 % / 1.0708 % ||T1||/||T2|| : 9.2428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 20 | | -0.983518 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 24 1 2 | 29 52 | (-) 11619 | 0.023069 | | 3 1 2 1 | 6 24 1 2 | 30 52 | (-) 11620 | 0.037040 | | 3 1 2 1 | 8 24 1 2 | 32 52 | (-) 11622 | 0.034314 | | 3 1 2 1 | 10 24 1 2 | 34 52 | (-) 11624 | 0.026784 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | 0.041884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198840 Printed all double excitations greater than 0.021513 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 : -105.3505852297733156 Iter. 1: Coupled cluster CCSD energy : -105.3481646810842420 Iter. 2: Coupled cluster CCSD energy : -105.3534113211309631 Iter. 3: Coupled cluster CCSD energy : -105.3549816537387471 Iter. 4: Coupled cluster CCSD energy : -105.3547896454991530 Iter. 5: Coupled cluster CCSD energy : -105.3548743104614545 Iter. 6: Coupled cluster CCSD energy : -105.3548831980726561 Iter. 7: Coupled cluster CCSD energy : -105.3548840714511954 Iter. 8: Coupled cluster CCSD energy : -105.3548804301130701 Iter. 9: Coupled cluster CCSD energy : -105.3548818207295170 Iter. 10: Coupled cluster CCSD energy : -105.3548806217230123 Iter. 11: Coupled cluster CCSD energy : -105.3548804958874570 Iter. 12: Coupled cluster CCSD energy : -105.3548804859678540 CCSD energy converged to within 0.10D-07 is -105.354880485968 Final 2-norm of the CC vector function: 2.30392659D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.0155742795 Total RSTAR energy: -105.3505852298 Total CCSD energy: -105.3548804860 +--------------------------------------------+ ! 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 0.1508581210 4.1050582922 2 0.1705666359 4.6413542634 3 0.2095299559 5.7016001333 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.204022364948585 @@ 1 2 -105.184313850050060 @@ 1 3 -105.145350530076016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9039 % Double Excitation Contribution : 11.0961 % ||T1||/||T2|| : 2.8306 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 | | 0.880685 | | 1 1 | 4 4 | 88 | | 0.269114 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.075401 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.166763 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.165856 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.127777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.188578 Printed all double excitations greater than 0.066622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2753 % Double Excitation Contribution : 7.7247 % ||T1||/||T2|| : 3.4562 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 | | 0.790938 | | 1 1 | 3 4 | 87 | | 0.371027 | | 1 1 | 4 4 | 88 | | 0.353310 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.127298 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.090931 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.128899 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.075981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.192120 Printed all double excitations greater than 0.055587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5589 % Double Excitation Contribution : 8.4411 % ||T1||/||T2|| : 3.2934 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 | | 0.487323 | | 1 1 | 3 4 | 87 | | -0.461284 | | 1 1 | 4 4 | 88 | | -0.616735 | | 1 1 | 7 4 | 91 | | 0.247090 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.136550 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.063437 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.063377 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.138827 | | 1 1 1 1 | 7 2 4 4 | 91 86 | 4181 | -0.077932 | | 1 1 1 1 | 4 4 4 4 | 88 88 | 3916 | -0.058843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.191373 Printed all double excitations greater than 0.058107 -------------------------- 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 0.0654566439 1.7811658854 2 0.1353836945 3.6839777280 3 0.2009473715 5.4680561310 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.289423842099922 @@ 1 2 -105.219496791423381 @@ 1 3 -105.153933114501214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5339 % Double Excitation Contribution (+/-): 0.0759 % / 0.3902 % ||T1||/||T2|| : 14.6136 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 | | 0.591371 | | 1 1 | 3 4 | 87 | | 0.488094 | | 1 1 | 4 4 | 88 | | 0.507133 | | 1 1 | 6 4 | 90 | | 0.225817 | | 1 1 | 7 4 | 91 | | -0.279207 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.018185 | | 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | 0.018824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199533 Printed all double excitations greater than 0.013654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0265 % Double Excitation Contribution (+/-): 0.0722 % / 1.9013 % ||T1||/||T2|| : 7.0478 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 | | 0.877401 | | 1 1 | 3 4 | 87 | | -0.389315 | | 1 1 | 4 4 | 88 | | 0.204491 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.070824 | | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.045601 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.060999 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.053279 | | 1 1 1 1 | 11 1 4 4 | 95 85 | (-) 4550 | 0.029498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198017 Printed all double excitations greater than 0.028096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9431 % Double Excitation Contribution (+/-): 0.0506 % / 3.0063 % ||T1||/||T2|| : 5.6314 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 | | 0.752062 | | 1 1 | 3 4 | 87 | | -0.398723 | | 1 1 | 4 4 | 88 | | -0.396364 | | 1 1 | 7 4 | 91 | | 0.239712 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.045084 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.082135 | | 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.103991 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.052741 | | 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | -0.049190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.196919 Printed all double excitations greater than 0.034968 ******************************************************************************* -------------------------- 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 0.1504818771 4.0948201746 2 0.2412254501 6.5640784030 3 0.2819229482 7.6715136614 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.204398608859975 @@ 2 2 -105.113655035899257 @@ 2 3 -105.072957537756281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8348 % Double Excitation Contribution : 12.1652 % ||T1||/||T2|| : 2.6870 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 | | 0.845221 | | 2 1 | 2 4 | 47 | | -0.397918 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.081961 | | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.079502 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.168987 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.096663 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.158558 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.121549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.187440 Printed all double excitations greater than 0.069757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8352 % Double Excitation Contribution : 12.1648 % ||T1||/||T2|| : 2.6871 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 | | 0.408495 | | 2 1 | 2 4 | 47 | | 0.814197 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.154316 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.105096 | | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.158597 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.110636 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.082769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.187441 Printed all double excitations greater than 0.069756 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1764 % Double Excitation Contribution : 11.8236 % ||T1||/||T2|| : 2.7309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 47 | | 0.199914 | | 2 1 | 3 4 | 48 | | 0.913827 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.171110 | | 1 1 2 1 | 27 16 1 3 | 87 72 | 6761 | 0.100614 | | 1 1 2 1 | 28 16 1 3 | 88 72 | 6762 | 0.156678 | | 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | 0.132288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.187805 Printed all double excitations greater than 0.068771 ******************************************************************************* -------------------------- 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 0.1413591570 3.8465783334 2 0.2305046314 6.2723500870 3 0.2769363361 7.5358210432 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.213521328941667 @@ 2 2 -105.124375854574239 @@ 2 3 -105.077944149870518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6188 % Double Excitation Contribution (+/-): 0.0575 % / 2.3237 % ||T1||/||T2|| : 6.4028 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 | | 0.834434 | | 2 1 | 2 4 | 47 | | -0.505585 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.033161 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.073365 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.040679 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.067378 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.057195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197604 Printed all double excitations greater than 0.030862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3518 % Double Excitation Contribution (+/-): 0.0517 % / 2.5965 % ||T1||/||T2|| : 6.0631 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 | | 0.499236 | | 2 1 | 2 4 | 47 | | 0.784273 | | 2 1 | 3 4 | 48 | | -0.237564 | | 2 1 | 4 4 | 49 | | -0.224708 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.064161 | | 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.051289 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.046864 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.056181 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.034682 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.056924 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.043472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.197334 Printed all double excitations greater than 0.032547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3960 % Double Excitation Contribution (+/-): 0.0632 % / 2.5408 % ||T1||/||T2|| : 6.1158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 47 | | 0.276644 | | 2 1 | 3 4 | 48 | | 0.939416 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | -0.034943 | | 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.081303 | | 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | -0.043778 | | 1 1 2 1 | 28 16 1 3 | 88 72 | (-) 6762 | -0.076956 | | 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | -0.060066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197379 Printed all double excitations greater than 0.032274 ******************************************************************************* -------------------------- 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 0.1504818771 4.0948201746 2 0.2412254501 6.5640784030 3 0.2819229482 7.6715136614 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.204398608859975 @@ 3 2 -105.113655035899271 @@ 3 3 -105.072957537756295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8348 % Double Excitation Contribution : 12.1652 % ||T1||/||T2|| : 2.6870 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 | | 0.845221 | | 3 1 | 2 4 | 47 | | -0.397918 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.081961 | | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.079502 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.168987 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.096663 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.158558 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.121549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.187440 Printed all double excitations greater than 0.069757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8352 % Double Excitation Contribution : 12.1648 % ||T1||/||T2|| : 2.6871 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 | | 0.408495 | | 3 1 | 2 4 | 47 | | 0.814197 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.154316 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.105096 | | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.158597 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.110636 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.082769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.187441 Printed all double excitations greater than 0.069756 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1764 % Double Excitation Contribution : 11.8236 % ||T1||/||T2|| : 2.7309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 47 | | 0.199914 | | 3 1 | 3 4 | 48 | | 0.913827 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.171110 | | 1 1 3 1 | 21 16 1 3 | 87 72 | 6761 | 0.100614 | | 1 1 3 1 | 22 16 1 3 | 88 72 | 6762 | 0.156678 | | 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | 0.132288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.187805 Printed all double excitations greater than 0.068771 ******************************************************************************* -------------------------- 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 0.1413591570 3.8465783334 2 0.2305046314 6.2723500870 3 0.2769363361 7.5358210432 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.213521328941667 @@ 3 2 -105.124375854574239 @@ 3 3 -105.077944149870547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6188 % Double Excitation Contribution (+/-): 0.0575 % / 2.3237 % ||T1||/||T2|| : 6.4028 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 | | 0.834434 | | 3 1 | 2 4 | 47 | | -0.505585 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.033161 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.073365 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.040679 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.067378 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.057195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197604 Printed all double excitations greater than 0.030862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3518 % Double Excitation Contribution (+/-): 0.0517 % / 2.5965 % ||T1||/||T2|| : 6.0631 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 | | 0.499236 | | 3 1 | 2 4 | 47 | | 0.784273 | | 3 1 | 3 4 | 48 | | -0.237564 | | 3 1 | 4 4 | 49 | | -0.224708 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.064161 | | 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.051289 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.046864 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.056181 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.034682 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.056924 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.043472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.197334 Printed all double excitations greater than 0.032547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3960 % Double Excitation Contribution (+/-): 0.0632 % / 2.5408 % ||T1||/||T2|| : 6.1158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 47 | | 0.276644 | | 3 1 | 3 4 | 48 | | 0.939416 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | -0.034943 | | 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.081303 | | 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | -0.043778 | | 1 1 3 1 | 22 16 1 3 | 88 72 | (-) 6762 | -0.076956 | | 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | -0.060066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197379 Printed all double excitations greater than 0.032274 ******************************************************************************* -------------------------- 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 0.2826191984 7.6904595929 2 0.5268197773 14.3354953690 3 0.6124568844 16.6657995926 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.072261287564132 @@ 4 2 -104.828060708685186 @@ 4 3 -104.742423601599683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7022 % Double Excitation Contribution : 11.2978 % ||T1||/||T2|| : 2.8020 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 | | 0.937233 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.070113 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.175677 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.102394 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.168581 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.125730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.188364 Printed all double excitations greater than 0.067224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5098 % Double Excitation Contribution : 96.4902 % ||T1||/||T2|| : 0.1907 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 | | -0.140272 | | 4 1 | 2 4 | 20 | | 0.116963 | | 4 1 | 3 4 | 21 | | 0.040754 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.269310 | | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.324579 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.324579 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.357957 | | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | -0.257363 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.279073 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.324287 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.352899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9056 Printed all single excitations greater than 0.037469 Printed all double excitations greater than 0.196459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7099 % Double Excitation Contribution : 92.2901 % ||T1||/||T2|| : 0.2890 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 | | 0.208115 | | 4 1 | 2 4 | 20 | | -0.170668 | | 4 1 | 3 4 | 21 | | 0.065865 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.373930 | | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.319987 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.319987 | | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.373221 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.416658 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | -0.260438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8956 Printed all single excitations greater than 0.055533 Printed all double excitations greater than 0.192135 ******************************************************************************* -------------------------- 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 0.2815153143 7.6604213789 2 0.5484344534 14.9236606258 3 0.5606029341 15.2547818303 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.073365171648447 @@ 4 2 -104.806446032554419 @@ 4 3 -104.794277551819377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2734 % Double Excitation Contribution (+/-): 0.0576 % / 2.6689 % ||T1||/||T2|| : 5.9730 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 | | 0.980839 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | 0.034153 | | 4 1 1 1 | 5 22 1 2 | 5 50 | (-) 11487 | -0.033701 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.034908 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.087403 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | -0.050090 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.081575 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.064990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.197255 Printed all double excitations greater than 0.033025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0496 % Double Excitation Contribution (+/-): 0.1553 % / 99.7951 % ||T1||/||T2|| : 0.0223 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 | | 0.012147 | | 2 3 | 2 1 | 41 | | -0.009243 | | 3 2 | 1 1 | 25 | | -0.012147 | | 3 2 | 2 1 | 26 | | 0.009243 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | -0.395486 | | 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | 0.445532 | | 3 2 1 1 | 4 1 4 4 | 49 46 | (-) 4279 | -0.222579 | | 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | 0.445532 | | 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | -0.437635 | | 3 2 1 1 | 1 4 4 4 | 46 49 | (-) 4558 | -0.222579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9190 Printed all single excitations greater than 0.004455 Printed all double excitations greater than 0.199950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.4051 % Double Excitation Contribution (+/-): 0.4705 % / 67.1244 % ||T1||/||T2|| : 0.6924 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 | | 0.462424 | | 4 1 | 2 4 | 20 | | -0.331260 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.359512 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | 0.328586 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.434981 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | 0.424744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.113851 Printed all double excitations greater than 0.164432 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 : -105.3548804859678540 Iter. 1: Coupled cluster CC3 energy : -105.3647345485899791 Iter. 2: Coupled cluster CC3 energy : -105.3644475822587196 Iter. 3: Coupled cluster CC3 energy : -105.3654992631279015 Iter. 4: Coupled cluster CC3 energy : -105.3655465309883965 Iter. 5: Coupled cluster CC3 energy : -105.3654931808774222 Iter. 6: Coupled cluster CC3 energy : -105.3654813721016978 Iter. 7: Coupled cluster CC3 energy : -105.3654825961831705 Iter. 8: Coupled cluster CC3 energy : -105.3654802596450679 Iter. 9: Coupled cluster CC3 energy : -105.3654802775072881 Iter. 10: Coupled cluster CC3 energy : -105.3654794277244662 Iter. 11: Coupled cluster CC3 energy : -105.3654792247086363 Iter. 12: Coupled cluster CC3 energy : -105.3654792118959733 Iter. 13: Coupled cluster CC3 energy : -105.3654791752950217 Iter. 14: Coupled cluster CC3 energy : -105.3654791673544651 CC3 energy converged to within 0.10D-07 is -105.365479167354 Final 2-norm of the CC vector function: 1.72490707D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.0155742795 Total RSTAR energy: -105.3548804860 Total CC3 energy: -105.3654791674 +--------------------------------------------+ ! 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= 0.209530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1424576636 3.8764702169 2 0.1615563876 4.3961729343 3 0.2033895427 5.5345109895 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.223021503789724 @@ 1 2 -105.203922779763232 @@ 1 3 -105.162089624697771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7024 % Double Excitation Contribution : 16.2976 % ||T1||/||T2|| : 2.2663 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 | | 0.852442 | | 1 1 | 4 4 | 88 | | 0.263771 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.090914 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.206913 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.210782 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.146689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.182978 Printed all double excitations greater than 0.080740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1975 % Double Excitation Contribution : 11.8025 % ||T1||/||T2|| : 2.7336 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 | | 0.791543 | | 1 1 | 3 4 | 87 | | 0.355580 | | 1 1 | 4 4 | 88 | | 0.310861 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.166120 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.131292 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.176103 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.099425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.187827 Printed all double excitations greater than 0.068710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7757 % Double Excitation Contribution : 11.2243 % ||T1||/||T2|| : 2.8123 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 | | 0.401743 | | 1 1 | 3 4 | 87 | | -0.484192 | | 1 1 | 4 4 | 88 | | -0.634197 | | 1 1 | 7 4 | 91 | | 0.251804 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.155555 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.073117 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.072911 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.155984 | | 1 1 1 1 | 7 2 4 4 | 91 86 | 4181 | -0.095269 | | 1 1 1 1 | 4 4 4 4 | 88 88 | 3916 | -0.073893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.188442 Printed all double excitations greater than 0.067005 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= 0.203390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142470 3.876804 2 0.161574 4.396651 3 0.203399 5.534760 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.162080471663970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7024 % Double Excitation Contribution : 16.2976 % ||T1||/||T2|| : 2.2662 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 | | 0.852451 | | 1 1 | 4 4 | 88 | | 0.263749 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.090915 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.206911 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.210782 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.146692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.182978 Printed all double excitations greater than 0.080741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1970 % Double Excitation Contribution : 11.8030 % ||T1||/||T2|| : 2.7336 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 | | 0.791575 | | 1 1 | 3 4 | 87 | | 0.355539 | | 1 1 | 4 4 | 88 | | 0.310861 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.166128 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.131288 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.176112 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.099430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.187826 Printed all double excitations greater than 0.068711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7764 % Double Excitation Contribution : 11.2236 % ||T1||/||T2|| : 2.8124 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 | | 0.401690 | | 1 1 | 3 4 | 87 | | -0.484214 | | 1 1 | 4 4 | 88 | | -0.634216 | | 1 1 | 7 4 | 91 | | 0.251809 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.155544 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.073108 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.072899 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.155977 | | 1 1 1 1 | 7 2 4 4 | 91 86 | 4181 | -0.095266 | | 1 1 1 1 | 4 4 4 4 | 88 88 | 3916 | -0.073894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.188442 Printed all double excitations greater than 0.067003 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= 0.161574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142577 3.879707 2 0.161724 4.400730 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= 0.161724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142576 3.879699 2 0.161723 4.400719 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.203755731267407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7562 % Double Excitation Contribution : 16.2438 % ||T1||/||T2|| : 2.2707 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 | | 0.852805 | | 1 1 | 4 4 | 88 | | 0.263627 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.090652 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.206493 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.210331 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.146529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.183037 Printed all double excitations greater than 0.080607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2319 % Double Excitation Contribution : 11.7681 % ||T1||/||T2|| : 2.7382 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 | | 0.791976 | | 1 1 | 3 4 | 87 | | 0.355234 | | 1 1 | 4 4 | 88 | | 0.310993 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.165880 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.131008 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.175746 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.099277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.187864 Printed all double excitations greater than 0.068609 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142625 3.881026 Converged root to diff. -0.000049 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.222854092310754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7831 % Double Excitation Contribution : 16.2169 % ||T1||/||T2|| : 2.2730 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 | | 0.852960 | | 1 1 | 4 4 | 88 | | 0.263634 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.090550 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.206317 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.210103 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.146449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.183066 Printed all double excitations greater than 0.080541 -------------------------- 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= 0.200947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0674486673 1.8353716016 2 0.1312013567 3.5701705254 3 0.1937859824 5.2731848225 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.298030500009531 @@ 1 2 -105.234277810677312 @@ 1 3 -105.171693184922077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4223 % Double Excitation Contribution (+/-): 0.0843 % / 0.4934 % ||T1||/||T2|| : 13.1186 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 | | 0.590517 | | 1 1 | 3 4 | 87 | | 0.495161 | | 1 1 | 4 4 | 88 | | 0.503405 | | 1 1 | 6 4 | 90 | | 0.221969 | | 1 1 | 7 4 | 91 | | -0.281449 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.016000 | | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | -0.016365 | | 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.015819 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.020338 | | 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | 0.023476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199421 Printed all double excitations greater than 0.015201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8614 % Double Excitation Contribution (+/-): 0.0792 % / 3.0594 % ||T1||/||T2|| : 5.5553 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 | | 0.880199 | | 1 1 | 3 4 | 87 | | -0.365733 | | 1 1 | 4 4 | 88 | | 0.211841 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.092280 | | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.061085 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.080827 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.064561 | | 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | -0.037538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196836 Printed all double excitations greater than 0.035432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.2732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2481 % Double Excitation Contribution (+/-): 0.0536 % / 4.6982 % ||T1||/||T2|| : 4.4771 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 | | 0.742407 | | 1 1 | 3 4 | 87 | | -0.405356 | | 1 1 | 4 4 | 88 | | -0.394203 | | 1 1 | 7 4 | 91 | | 0.238760 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.054250 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.105515 | | 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.134486 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.061208 | | 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | -0.066618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.195190 Printed all double excitations greater than 0.043598 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= 0.193786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067452 1.835462 2 0.131202 3.570200 3 0.193788 5.273227 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.171691624182742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4223 % Double Excitation Contribution (+/-): 0.0843 % / 0.4934 % ||T1||/||T2|| : 13.1184 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 | | 0.590530 | | 1 1 | 3 4 | 87 | | 0.495157 | | 1 1 | 4 4 | 88 | | 0.503398 | | 1 1 | 6 4 | 90 | | 0.221970 | | 1 1 | 7 4 | 91 | | -0.281445 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.016001 | | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | -0.016365 | | 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.015822 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.020339 | | 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | 0.023476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199421 Printed all double excitations greater than 0.015202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8614 % Double Excitation Contribution (+/-): 0.0792 % / 3.0594 % ||T1||/||T2|| : 5.5553 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 | | 0.880201 | | 1 1 | 3 4 | 87 | | -0.365722 | | 1 1 | 4 4 | 88 | | 0.211852 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.092280 | | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.061085 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.080827 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.064561 | | 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | -0.037537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196836 Printed all double excitations greater than 0.035432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.2732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2482 % Double Excitation Contribution (+/-): 0.0536 % / 4.6982 % ||T1||/||T2|| : 4.4771 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 | | 0.742396 | | 1 1 | 3 4 | 87 | | -0.405366 | | 1 1 | 4 4 | 88 | | -0.394212 | | 1 1 | 7 4 | 91 | | 0.238765 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.054249 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.105515 | | 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.134486 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.061208 | | 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | -0.066618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.195190 Printed all double excitations greater than 0.043597 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= 0.131202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067502 1.836812 2 0.131304 3.572957 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= 0.131304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067502 1.836810 2 0.131304 3.572957 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.234175425099693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4241 % Double Excitation Contribution (+/-): 0.0842 % / 0.4917 % ||T1||/||T2|| : 13.1396 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 | | 0.590596 | | 1 1 | 3 4 | 87 | | 0.495119 | | 1 1 | 4 4 | 88 | | 0.503388 | | 1 1 | 6 4 | 90 | | 0.221956 | | 1 1 | 7 4 | 91 | | -0.281388 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.015916 | | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | -0.016297 | | 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.015781 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.020302 | | 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | 0.023415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199423 Printed all double excitations greater than 0.015177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8790 % Double Excitation Contribution (+/-): 0.0788 % / 3.0422 % ||T1||/||T2|| : 5.5714 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 | | 0.880253 | | 1 1 | 3 4 | 87 | | -0.365867 | | 1 1 | 4 4 | 88 | | 0.211805 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.091967 | | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.060915 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.080545 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.064418 | | 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | -0.037425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196854 Printed all double excitations greater than 0.035333 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.067502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067551 1.838164 Converged root to diff. -0.000050 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.297927885505786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4257 % Double Excitation Contribution (+/-): 0.0840 % / 0.4903 % ||T1||/||T2|| : 13.1572 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 | | 0.590667 | | 1 1 | 3 4 | 87 | | 0.495130 | | 1 1 | 4 4 | 88 | | 0.503357 | | 1 1 | 6 4 | 90 | | 0.221959 | | 1 1 | 7 4 | 91 | | -0.281317 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.015869 | | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | -0.016254 | | 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.015749 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.020265 | | 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | 0.023358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199425 Printed all double excitations greater than 0.015157 ******************************************************************************* -------------------------- 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= 0.281923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1420799775 3.8661928565 2 0.2330294024 6.3410526005 3 0.2740456876 7.4571624976 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.223399189845267 @@ 2 2 -105.132449764969650 @@ 2 3 -105.091433479709053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2622 % Double Excitation Contribution : 17.7378 % ||T1||/||T2|| : 2.1535 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 | | 0.815438 | | 2 1 | 2 4 | 47 | | -0.389583 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.101527 | | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.098964 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.205612 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.121166 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.197907 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.139672 | | 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | -0.084402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.181397 Printed all double excitations greater than 0.084233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1243 % Double Excitation Contribution : 17.8757 % ||T1||/||T2|| : 2.1434 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 | | 0.402287 | | 2 1 | 2 4 | 47 | | 0.780122 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.189662 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.131049 | | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.195481 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.126542 | | 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | -0.088916 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.101480 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.089653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.181245 Printed all double excitations greater than 0.084559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0651 % Double Excitation Contribution : 16.9349 % ||T1||/||T2|| : 2.2147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 47 | | 0.228868 | | 2 1 | 3 4 | 48 | | 0.878669 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.207932 | | 1 1 2 1 | 27 16 1 3 | 87 72 | 6761 | 0.124240 | | 1 1 2 1 | 28 16 1 3 | 88 72 | 6762 | 0.194966 | | 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | 0.148598 | | 4 1 3 1 | 3 16 1 3 | 91 72 | 6765 | -0.087263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.182280 Printed all double excitations greater than 0.082304 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= 0.274046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142099 3.866701 2 0.233047 6.341535 3 0.274063 7.457621 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.091416632555180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2699 % Double Excitation Contribution : 17.7301 % ||T1||/||T2|| : 2.1541 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 | | 0.815484 | | 2 1 | 2 4 | 47 | | -0.389584 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.101496 | | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.098945 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.205554 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.121148 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.197864 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.139644 | | 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | -0.084398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.181405 Printed all double excitations greater than 0.084214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1312 % Double Excitation Contribution : 17.8688 % ||T1||/||T2|| : 2.1439 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 | | 0.402291 | | 2 1 | 2 4 | 47 | | 0.780163 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.189623 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.131028 | | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.195438 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.126522 | | 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | -0.088904 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.101443 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.089621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.181253 Printed all double excitations greater than 0.084543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0649 % Double Excitation Contribution : 16.9351 % ||T1||/||T2|| : 2.2147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 47 | | 0.228852 | | 2 1 | 3 4 | 48 | | 0.878672 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.207935 | | 1 1 2 1 | 27 16 1 3 | 87 72 | 6761 | 0.124243 | | 1 1 2 1 | 28 16 1 3 | 88 72 | 6762 | 0.194968 | | 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | 0.148598 | | 4 1 3 1 | 3 16 1 3 | 91 72 | 6765 | -0.087266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.182280 Printed all double excitations greater than 0.082305 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= 0.233047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142193 3.869273 2 0.233137 6.343972 Converged root to diff. -0.000090 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.132342486874492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3203 % Double Excitation Contribution : 17.6797 % ||T1||/||T2|| : 2.1578 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 | | 0.815769 | | 2 1 | 2 4 | 47 | | -0.389630 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.101299 | | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.098774 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.205222 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.121053 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.197514 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.139500 | | 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | -0.084318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.181461 Printed all double excitations greater than 0.084095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1808 % Double Excitation Contribution : 17.8192 % ||T1||/||T2|| : 2.1475 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 | | 0.402332 | | 2 1 | 2 4 | 47 | | 0.780438 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.189325 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.130901 | | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.195112 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.126415 | | 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | -0.088804 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.101246 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.089401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.181307 Printed all double excitations greater than 0.084426 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142401 3.874938 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142401 3.874927 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 -105.223078216715905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4331 % Double Excitation Contribution : 17.5669 % ||T1||/||T2|| : 2.1662 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 | | 0.816397 | | 2 1 | 2 4 | 47 | | -0.389750 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.100924 | | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.098393 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.204510 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.120764 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.196722 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.139187 | | 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | -0.084027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.181585 Printed all double excitations greater than 0.083826 ******************************************************************************* -------------------------- 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= 0.276936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1358710647 3.6972397445 2 0.2245283123 6.1097261712 3 0.2708781149 7.3709684592 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.229608102655604 @@ 2 2 -105.140950855086018 @@ 2 3 -105.094601052433603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1780 % Double Excitation Contribution (+/-): 0.0612 % / 3.7608 % ||T1||/||T2|| : 5.0164 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 | | 0.836257 | | 2 1 | 2 4 | 47 | | -0.490192 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.044098 | | 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | 0.039819 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.095333 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.054575 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.089890 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.068744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196141 Printed all double excitations greater than 0.039100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9424 % Double Excitation Contribution (+/-): 0.0549 % / 4.0027 % ||T1||/||T2|| : 4.8626 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 | | 0.469810 | | 2 1 | 2 4 | 47 | | 0.795423 | | 2 1 | 3 4 | 48 | | -0.233902 | | 2 1 | 4 4 | 49 | | -0.221622 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.082582 | | 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.042701 | | 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.069042 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.056710 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.068137 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.043509 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.070990 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.049244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.195900 Printed all double excitations greater than 0.040287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8290 % Double Excitation Contribution (+/-): 0.0694 % / 4.1016 % ||T1||/||T2|| : 4.7932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 47 | | 0.284030 | | 2 1 | 3 4 | 48 | | 0.930037 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | -0.044506 | | 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.105272 | | 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | -0.058914 | | 1 1 2 1 | 28 16 1 3 | 88 72 | (-) 6762 | -0.101965 | | 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | -0.071734 | | 4 1 3 1 | 3 16 1 3 | 91 72 | (-) 6765 | 0.042512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.195785 Printed all double excitations greater than 0.040846 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= 0.270878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135872 3.697257 2 0.224529 6.109746 3 0.270879 7.370999 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.094599915014314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1780 % Double Excitation Contribution (+/-): 0.0612 % / 3.7608 % ||T1||/||T2|| : 5.0164 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 | | 0.836262 | | 2 1 | 2 4 | 47 | | -0.490184 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.044097 | | 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | 0.039818 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.095334 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.054576 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.089891 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.068744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196141 Printed all double excitations greater than 0.039100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9424 % Double Excitation Contribution (+/-): 0.0549 % / 4.0026 % ||T1||/||T2|| : 4.8626 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 | | 0.469798 | | 2 1 | 2 4 | 47 | | 0.795428 | | 2 1 | 3 4 | 48 | | -0.233909 | | 2 1 | 4 4 | 49 | | -0.221624 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.082582 | | 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.042701 | | 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.069042 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.056710 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.068135 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.043508 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.070989 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.049243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.195900 Printed all double excitations greater than 0.040287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8289 % Double Excitation Contribution (+/-): 0.0694 % / 4.1016 % ||T1||/||T2|| : 4.7932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 47 | | 0.284030 | | 2 1 | 3 4 | 48 | | 0.930037 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | -0.044506 | | 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.105272 | | 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | -0.058914 | | 1 1 2 1 | 28 16 1 3 | 88 72 | (-) 6762 | -0.101965 | | 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | -0.071734 | | 4 1 3 1 | 3 16 1 3 | 91 72 | (-) 6765 | 0.042512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.195785 Printed all double excitations greater than 0.040846 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= 0.224529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135956 3.699560 2 0.224616 6.112106 Converged root to diff. -0.000087 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.140863414974490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1947 % Double Excitation Contribution (+/-): 0.0610 % / 3.7443 % ||T1||/||T2|| : 5.0278 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 | | 0.836281 | | 2 1 | 2 4 | 47 | | -0.490297 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.043978 | | 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | 0.039720 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.095080 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.054502 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.089643 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.068622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196158 Printed all double excitations greater than 0.039014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9581 % Double Excitation Contribution (+/-): 0.0548 % / 3.9871 % ||T1||/||T2|| : 4.8725 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 | | 0.470086 | | 2 1 | 2 4 | 47 | | 0.795352 | | 2 1 | 3 4 | 48 | | -0.233930 | | 2 1 | 4 4 | 49 | | -0.221619 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.082395 | | 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.042656 | | 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.068886 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.056614 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.067978 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.043456 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.070806 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.049180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.195916 Printed all double excitations greater than 0.040209 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136116 3.703918 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136116 3.703917 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.229362723191358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2260 % Double Excitation Contribution (+/-): 0.0608 % / 3.7133 % ||T1||/||T2|| : 5.0495 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 | | 0.836375 | | 2 1 | 2 4 | 47 | | -0.490421 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.043759 | | 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | 0.039497 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.094653 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.054311 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.089184 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.068412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196190 Printed all double excitations greater than 0.038854 ******************************************************************************* -------------------------- 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= 0.281923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1420799775 3.8661928565 2 0.2330294024 6.3410526005 3 0.2740456876 7.4571624976 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.223399189845267 @@ 3 2 -105.132449764969650 @@ 3 3 -105.091433479709039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2622 % Double Excitation Contribution : 17.7378 % ||T1||/||T2|| : 2.1535 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 | | 0.815438 | | 3 1 | 2 4 | 47 | | -0.389583 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.101527 | | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.098964 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.205612 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.121166 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.197907 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.139672 | | 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | -0.084402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.181397 Printed all double excitations greater than 0.084233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1243 % Double Excitation Contribution : 17.8757 % ||T1||/||T2|| : 2.1434 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 | | 0.402287 | | 3 1 | 2 4 | 47 | | 0.780122 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.189662 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.131049 | | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.195481 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.126542 | | 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | -0.088916 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.101480 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.089653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.181245 Printed all double excitations greater than 0.084559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0651 % Double Excitation Contribution : 16.9349 % ||T1||/||T2|| : 2.2147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 47 | | 0.228868 | | 3 1 | 3 4 | 48 | | 0.878669 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.207932 | | 1 1 3 1 | 21 16 1 3 | 87 72 | 6761 | 0.124240 | | 1 1 3 1 | 22 16 1 3 | 88 72 | 6762 | 0.194966 | | 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | 0.148598 | | 1 1 3 1 | 25 16 1 3 | 91 72 | 6765 | -0.087263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.182280 Printed all double excitations greater than 0.082304 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= 0.274046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142099 3.866701 2 0.233047 6.341535 3 0.274063 7.457621 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.091416632555180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2699 % Double Excitation Contribution : 17.7301 % ||T1||/||T2|| : 2.1541 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 | | 0.815484 | | 3 1 | 2 4 | 47 | | -0.389584 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.101496 | | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.098945 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.205554 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.121148 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.197864 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.139644 | | 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | -0.084398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.181405 Printed all double excitations greater than 0.084214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1312 % Double Excitation Contribution : 17.8688 % ||T1||/||T2|| : 2.1439 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 | | 0.402291 | | 3 1 | 2 4 | 47 | | 0.780163 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.189623 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.131028 | | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.195438 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.126522 | | 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | -0.088904 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.101443 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.089621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.181253 Printed all double excitations greater than 0.084543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0649 % Double Excitation Contribution : 16.9351 % ||T1||/||T2|| : 2.2147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 47 | | 0.228852 | | 3 1 | 3 4 | 48 | | 0.878672 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.207935 | | 1 1 3 1 | 21 16 1 3 | 87 72 | 6761 | 0.124243 | | 1 1 3 1 | 22 16 1 3 | 88 72 | 6762 | 0.194968 | | 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | 0.148598 | | 1 1 3 1 | 25 16 1 3 | 91 72 | 6765 | -0.087266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.182280 Printed all double excitations greater than 0.082305 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= 0.233047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142193 3.869273 2 0.233137 6.343972 Converged root to diff. -0.000090 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.132342486874492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3203 % Double Excitation Contribution : 17.6797 % ||T1||/||T2|| : 2.1578 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 | | 0.815769 | | 3 1 | 2 4 | 47 | | -0.389630 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.101299 | | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.098774 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.205222 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.121053 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.197514 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.139500 | | 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | -0.084318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.181461 Printed all double excitations greater than 0.084095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1808 % Double Excitation Contribution : 17.8192 % ||T1||/||T2|| : 2.1475 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 | | 0.402332 | | 3 1 | 2 4 | 47 | | 0.780438 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.189325 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.130901 | | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.195112 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.126415 | | 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | -0.088804 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.101246 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.089401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.181307 Printed all double excitations greater than 0.084426 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142401 3.874938 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142401 3.874927 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 -105.223078216715905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4331 % Double Excitation Contribution : 17.5669 % ||T1||/||T2|| : 2.1662 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 | | 0.816397 | | 3 1 | 2 4 | 47 | | -0.389750 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.100924 | | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.098393 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.204510 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.120764 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.196722 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.139187 | | 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | -0.084027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.181585 Printed all double excitations greater than 0.083826 ******************************************************************************* -------------------------- 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= 0.276936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1358710647 3.6972397445 2 0.2245283123 6.1097261712 3 0.2708781149 7.3709684592 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.229608102655604 @@ 3 2 -105.140950855086032 @@ 3 3 -105.094601052433589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1780 % Double Excitation Contribution (+/-): 0.0612 % / 3.7608 % ||T1||/||T2|| : 5.0164 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 | | 0.836257 | | 3 1 | 2 4 | 47 | | -0.490192 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.044098 | | 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | 0.039819 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.095333 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.054575 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.089890 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.068744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196141 Printed all double excitations greater than 0.039100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9424 % Double Excitation Contribution (+/-): 0.0549 % / 4.0027 % ||T1||/||T2|| : 4.8626 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 | | 0.469810 | | 3 1 | 2 4 | 47 | | 0.795423 | | 3 1 | 3 4 | 48 | | -0.233902 | | 3 1 | 4 4 | 49 | | -0.221622 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.082582 | | 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.042701 | | 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.069042 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.056710 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.068137 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.043509 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.070990 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.049244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.195900 Printed all double excitations greater than 0.040287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8290 % Double Excitation Contribution (+/-): 0.0694 % / 4.1016 % ||T1||/||T2|| : 4.7932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 47 | | 0.284030 | | 3 1 | 3 4 | 48 | | 0.930037 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | -0.044506 | | 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.105272 | | 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | -0.058914 | | 1 1 3 1 | 22 16 1 3 | 88 72 | (-) 6762 | -0.101965 | | 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | -0.071734 | | 1 1 3 1 | 25 16 1 3 | 91 72 | (-) 6765 | 0.042512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.195785 Printed all double excitations greater than 0.040846 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= 0.270878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135872 3.697257 2 0.224529 6.109746 3 0.270879 7.370999 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.094599915014300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1780 % Double Excitation Contribution (+/-): 0.0612 % / 3.7608 % ||T1||/||T2|| : 5.0164 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 | | 0.836262 | | 3 1 | 2 4 | 47 | | -0.490184 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.044097 | | 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | 0.039818 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.095334 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.054576 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.089891 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.068744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196141 Printed all double excitations greater than 0.039100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9424 % Double Excitation Contribution (+/-): 0.0549 % / 4.0026 % ||T1||/||T2|| : 4.8626 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 | | 0.469798 | | 3 1 | 2 4 | 47 | | 0.795428 | | 3 1 | 3 4 | 48 | | -0.233909 | | 3 1 | 4 4 | 49 | | -0.221624 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.082582 | | 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.042701 | | 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.069042 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.056710 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.068135 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.043508 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.070989 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.049243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.195900 Printed all double excitations greater than 0.040287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8289 % Double Excitation Contribution (+/-): 0.0694 % / 4.1016 % ||T1||/||T2|| : 4.7932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 47 | | 0.284030 | | 3 1 | 3 4 | 48 | | 0.930037 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | -0.044506 | | 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.105272 | | 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | -0.058914 | | 1 1 3 1 | 22 16 1 3 | 88 72 | (-) 6762 | -0.101965 | | 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | -0.071734 | | 1 1 3 1 | 25 16 1 3 | 91 72 | (-) 6765 | 0.042512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.195785 Printed all double excitations greater than 0.040846 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= 0.224529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135956 3.699560 2 0.224616 6.112106 Converged root to diff. -0.000087 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.140863414974504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1947 % Double Excitation Contribution (+/-): 0.0610 % / 3.7443 % ||T1||/||T2|| : 5.0278 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 | | 0.836281 | | 3 1 | 2 4 | 47 | | -0.490297 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.043978 | | 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | 0.039720 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.095080 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.054502 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.089643 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.068622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196158 Printed all double excitations greater than 0.039014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9581 % Double Excitation Contribution (+/-): 0.0548 % / 3.9871 % ||T1||/||T2|| : 4.8725 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 | | 0.470086 | | 3 1 | 2 4 | 47 | | 0.795352 | | 3 1 | 3 4 | 48 | | -0.233930 | | 3 1 | 4 4 | 49 | | -0.221619 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.082395 | | 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.042656 | | 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.068886 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.056614 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.067978 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.043456 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.070806 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.049180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.195916 Printed all double excitations greater than 0.040209 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136116 3.703918 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136116 3.703917 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.229362723191358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2260 % Double Excitation Contribution (+/-): 0.0608 % / 3.7133 % ||T1||/||T2|| : 5.0495 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 | | 0.836375 | | 3 1 | 2 4 | 47 | | -0.490421 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.043759 | | 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | 0.039497 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.094653 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.054311 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.089184 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.068412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196190 Printed all double excitations greater than 0.038854 ******************************************************************************* -------------------------- 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= 0.612457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2743470362 7.4653626097 2 0.4565085414 12.4222293147 3 0.5451043240 14.8330431961 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.091132131124297 @@ 4 2 -104.908970625973282 @@ 4 3 -104.820374843309921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3294 % Double Excitation Contribution : 16.6706 % ||T1||/||T2|| : 2.2358 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 | | 0.908300 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | -0.088573 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.087019 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.218058 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.128554 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.211185 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.146778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.182570 Printed all double excitations greater than 0.081659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3938 % Double Excitation Contribution : 96.6062 % ||T1||/||T2|| : 0.1874 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 | | -0.165278 | | 4 1 | 2 4 | 20 | | 0.072927 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.329239 | | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.371368 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.371368 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.378195 | | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | -0.205646 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.240210 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.270576 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.308930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9102 Printed all single excitations greater than 0.036844 Printed all double excitations greater than 0.196577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9971 % Double Excitation Contribution : 92.0029 % ||T1||/||T2|| : 0.2948 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 | | 0.263781 | | 4 1 | 2 4 | 20 | | -0.098383 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.406243 | | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.286394 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.286394 | | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.381082 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.454986 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | -0.268892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9126 Printed all single excitations greater than 0.056558 Printed all double excitations greater than 0.191836 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= 0.545104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274516 7.469955 2 0.458055 12.464317 3 0.546554 14.872477 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= 0.546554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274512 7.469862 2 0.458023 12.463440 3 0.546523 14.871647 Converged root to diff. 0.000031 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.818956193998531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4187 % Double Excitation Contribution : 16.5813 % ||T1||/||T2|| : 2.2430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.908793 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | -0.088388 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.086593 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.217382 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.128361 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.210556 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.146492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.182668 Printed all double excitations greater than 0.081440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4368 % Double Excitation Contribution : 96.5632 % ||T1||/||T2|| : 0.1887 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 | | -0.166200 | | 4 1 | 2 4 | 20 | | 0.073733 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.326625 | | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.369702 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.369702 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.377962 | | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | -0.207746 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.241172 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.272455 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.310487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9099 Printed all single excitations greater than 0.037077 Printed all double excitations greater than 0.196533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0065 % Double Excitation Contribution : 91.9935 % ||T1||/||T2|| : 0.2950 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 | | 0.263691 | | 4 1 | 2 4 | 20 | | -0.098837 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.404761 | | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.288194 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.288194 | | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.381464 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.453592 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | -0.268850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9126 Printed all single excitations greater than 0.056592 Printed all double excitations greater than 0.191826 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= 0.458023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274725 7.475661 2 0.459931 12.515362 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= 0.459931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274721 7.475549 2 0.459892 12.514287 Converged root to diff. 0.000039 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.905587563971977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5290 % Double Excitation Contribution : 16.4710 % ||T1||/||T2|| : 2.2519 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 | | 0.909400 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | -0.088144 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.086082 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.216558 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.128107 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.209768 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.146132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.182788 Printed all double excitations greater than 0.081169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4909 % Double Excitation Contribution : 96.5091 % ||T1||/||T2|| : 0.1902 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 | | -0.167271 | | 4 1 | 2 4 | 20 | | 0.074890 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.323413 | | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.367619 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.367619 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.377728 | | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | -0.210314 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.242312 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.274746 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.312495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9095 Printed all single excitations greater than 0.037368 Printed all double excitations greater than 0.196478 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275139 7.486910 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275138 7.486888 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 -105.090341098434138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7368 % Double Excitation Contribution : 16.2632 % ||T1||/||T2|| : 2.2691 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 | | 0.910545 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | -0.087652 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.085116 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.215030 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.127635 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.208267 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.145437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.183016 Printed all double excitations greater than 0.080655 ******************************************************************************* -------------------------- 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= 0.560603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2747084623 7.4751975137 2 0.4715825932 12.8324151294 3 0.5047517401 13.7349935318 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.090770705042956 @@ 4 2 -104.893896574187394 @@ 4 3 -104.860727427207493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6044 % Double Excitation Contribution (+/-): 0.0629 % / 4.3328 % ||T1||/||T2|| : 4.6637 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 | | 0.972558 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | 0.047062 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.045266 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.113711 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | -0.066616 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.108380 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.078093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.195555 Printed all double excitations greater than 0.041932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0395 % Double Excitation Contribution (+/-): 0.1193 % / 99.8412 % ||T1||/||T2|| : 0.0199 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 | | 0.010825 | | 2 3 | 2 1 | 41 | | -0.008311 | | 3 2 | 1 1 | 25 | | -0.010825 | | 3 2 | 2 1 | 26 | | 0.008311 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | -0.429170 | | 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | 0.457936 | | 3 2 1 1 | 4 1 4 4 | 49 46 | (-) 4279 | -0.211636 | | 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | 0.457936 | | 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | -0.426427 | | 3 2 1 1 | 1 4 4 4 | 46 49 | (-) 4558 | -0.211636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.003976 Printed all double excitations greater than 0.199960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.4534 % Double Excitation Contribution (+/-): 0.4941 % / 59.0525 % ||T1||/||T2|| : 0.8242 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 | | 0.596815 | | 4 1 | 2 4 | 20 | | -0.219220 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.338536 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | 0.290058 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.418729 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | 0.397784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.127206 Printed all double excitations greater than 0.154333 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= 0.504752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274822 7.478300 2 0.473061 12.872635 3 0.505522 13.755962 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= 0.505522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274822 7.478276 2 0.473041 12.872093 3 0.505512 13.755690 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.859966830527142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6292 % Double Excitation Contribution (+/-): 0.0626 % / 4.3082 % ||T1||/||T2|| : 4.6775 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 | | 0.972683 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | 0.046948 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.045056 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.113339 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | -0.066469 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.108016 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.077932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.195580 Printed all double excitations greater than 0.041813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0394 % Double Excitation Contribution (+/-): 0.1207 % / 99.8399 % ||T1||/||T2|| : 0.0199 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 | | 0.010802 | | 2 3 | 2 1 | 41 | | -0.008305 | | 3 2 | 1 1 | 25 | | -0.010802 | | 3 2 | 2 1 | 26 | | 0.008305 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | -0.427772 | | 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | 0.457558 | | 3 2 1 1 | 4 1 4 4 | 49 46 | (-) 4279 | -0.212101 | | 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | 0.457558 | | 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | -0.427061 | | 3 2 1 1 | 1 4 4 4 | 46 49 | (-) 4558 | -0.212101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.003970 Printed all double excitations greater than 0.199961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.3792 % Double Excitation Contribution (+/-): 0.4943 % / 59.1265 % ||T1||/||T2|| : 0.8230 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 | | 0.595787 | | 4 1 | 2 4 | 20 | | -0.220318 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.338991 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | 0.290481 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.418534 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | 0.398229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.127089 Printed all double excitations greater than 0.154429 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= 0.473041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274884 7.479961 2 0.473870 12.894648 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= 0.473870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274884 7.479961 2 0.473849 12.894080 Converged root to diff. 0.000021 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.891630439056328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6422 % Double Excitation Contribution (+/-): 0.0625 % / 4.2954 % ||T1||/||T2|| : 4.6848 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 | | 0.972750 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | 0.046914 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.044927 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.113135 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | -0.066418 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.107822 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.077847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.195594 Printed all double excitations greater than 0.041751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0393 % Double Excitation Contribution (+/-): 0.1215 % / 99.8392 % ||T1||/||T2|| : 0.0198 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 | | 0.010792 | | 2 3 | 2 1 | 41 | | -0.008296 | | 3 2 | 1 1 | 25 | | -0.010792 | | 3 2 | 2 1 | 26 | | 0.008296 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | -0.427000 | | 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | 0.457356 | | 3 2 1 1 | 4 1 4 4 | 49 46 | (-) 4279 | -0.212355 | | 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | 0.457356 | | 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | -0.427421 | | 3 2 1 1 | 1 4 4 4 | 46 49 | (-) 4558 | -0.212355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.003967 Printed all double excitations greater than 0.199961 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275274 7.490575 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275274 7.490574 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.090205622231679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7226 % Double Excitation Contribution (+/-): 0.0618 % / 4.2156 % ||T1||/||T2|| : 4.7306 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 | | 0.973158 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | 0.046493 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.044271 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.111968 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | -0.065925 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.106616 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.077314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.195676 Printed all double excitations greater than 0.041364 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -105.0155742795 Total MP2 energy: -105.3439401822 Total CC2 energy: -105.3505852298 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1518626 | 4.13239 | 33329.978 | 92.86 | | ^1A1 | 2 | 0.1718904 | 4.67738 | 37725.584 | 96.05 | | ^1A1 | 3 | 0.2113675 | 5.75160 | 46389.815 | 94.85 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0660582 | 1.79754 | 14498.108 | 99.61 | | ^3A1 | 2 | 0.1369838 | 3.72752 | 30064.463 | 98.82 | | ^3A1 | 3 | 0.2052655 | 5.58556 | 45050.580 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1535817 | 4.17917 | 33707.286 | 92.53 | | ^1B1 | 2 | 0.2447938 | 6.66118 | 53726.018 | 92.88 | | ^1B1 | 3 | 0.2871352 | 7.81335 | 63018.902 | 93.28 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1446277 | 3.93552 | 31742.109 | 98.68 | | ^3B1 | 2 | 0.2318879 | 6.30999 | 50893.501 | 98.31 | | ^3B1 | 3 | 0.2821693 | 7.67822 | 61928.993 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1535817 | 4.17917 | 33707.286 | 92.53 | | ^1B2 | 2 | 0.2447938 | 6.66118 | 53726.018 | 92.88 | | ^1B2 | 3 | 0.2871352 | 7.81335 | 63018.902 | 93.28 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1446277 | 3.93552 | 31742.109 | 98.68 | | ^3B2 | 2 | 0.2318879 | 6.30999 | 50893.501 | 98.31 | | ^3B2 | 3 | 0.2821693 | 7.67822 | 61928.993 | 98.73 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2868924 | 7.80674 | 62965.601 | 93.37 | | ^1A2 | 2 | 0.6007263 | 16.34660 | 131844.191 | 0.24 | | ^1A2 | 3 | 0.6598292 | 17.95487 | 144815.765 | 94.45 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2876604 | 7.82764 | 63134.159 | 98.68 | | ^3A2 | 2 | 0.6005193 | 16.34096 | 131798.749 | 0.00 | | ^3A2 | 3 | 0.6588324 | 17.92774 | 144597.006 | 98.84 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.1987226747 2 ^1A1 -105.1786948210 3 ^1A1 -105.1392176798 1 ^3A1 -105.2845269892 2 ^3A1 -105.2136014551 3 ^3A1 -105.1453196841 1 ^1B1 -105.1970035336 2 ^1B1 -105.1057914793 3 ^1B1 -105.0634499831 1 ^3B1 -105.2059575385 2 ^3B1 -105.1186973741 3 ^3B1 -105.0684159719 1 ^1B2 -105.1970035336 2 ^1B2 -105.1057914793 3 ^1B2 -105.0634499831 1 ^3B2 -105.2059575385 2 ^3B2 -105.1186973741 3 ^3B2 -105.0684159719 1 ^1A2 -105.0636928384 2 ^1A2 -104.7498588882 3 ^1A2 -104.6907560496 1 ^3A2 -105.0629248325 2 ^3A2 -104.7500659394 3 ^3A2 -104.6917527874 Total SCF energy: -105.0155742795 Total RSTAR energy: -105.3505852298 Total CCSD energy: -105.3548804860 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1508581 | 4.10506 | 33109.530 | 88.90 | | ^1A1 | 2 | 0.1705666 | 4.64135 | 37435.049 | 92.28 | | ^1A1 | 3 | 0.2095300 | 5.70160 | 45986.509 | 91.56 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0654566 | 1.78117 | 14366.073 | 99.53 | | ^3A1 | 2 | 0.1353837 | 3.68398 | 29713.286 | 98.03 | | ^3A1 | 3 | 0.2009474 | 5.46806 | 44102.850 | 96.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1504819 | 4.09482 | 33026.954 | 87.83 | | ^1B1 | 2 | 0.2412255 | 6.56408 | 52942.866 | 87.84 | | ^1B1 | 3 | 0.2819229 | 7.67151 | 61874.935 | 88.18 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1413592 | 3.84658 | 31024.749 | 97.62 | | ^3B1 | 2 | 0.2305046 | 6.27235 | 50589.919 | 97.35 | | ^3B1 | 3 | 0.2769363 | 7.53582 | 60780.500 | 97.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1504819 | 4.09482 | 33026.954 | 87.83 | | ^1B2 | 2 | 0.2412255 | 6.56408 | 52942.866 | 87.84 | | ^1B2 | 3 | 0.2819229 | 7.67151 | 61874.935 | 88.18 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1413592 | 3.84658 | 31024.749 | 97.62 | | ^3B2 | 2 | 0.2305046 | 6.27235 | 50589.919 | 97.35 | | ^3B2 | 3 | 0.2769363 | 7.53582 | 60780.500 | 97.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2826192 | 7.69046 | 62027.744 | 88.70 | | ^1A2 | 2 | 0.5268198 | 14.33550 | 115623.575 | 3.51 | | ^1A2 | 3 | 0.6124569 | 16.66580 | 134418.748 | 7.71 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2815153 | 7.66042 | 61785.469 | 97.27 | | ^3A2 | 2 | 0.5484345 | 14.92366 | 120367.448 | 0.05 | | ^3A2 | 3 | 0.5606029 | 15.25478 | 123038.121 | 32.41 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.2040223649 2 ^1A1 -105.1843138501 3 ^1A1 -105.1453505301 1 ^3A1 -105.2894238421 2 ^3A1 -105.2194967914 3 ^3A1 -105.1539331145 1 ^1B1 -105.2043986089 2 ^1B1 -105.1136550359 3 ^1B1 -105.0729575378 1 ^3B1 -105.2135213289 2 ^3B1 -105.1243758546 3 ^3B1 -105.0779441499 1 ^1B2 -105.2043986089 2 ^1B2 -105.1136550359 3 ^1B2 -105.0729575378 1 ^3B2 -105.2135213289 2 ^3B2 -105.1243758546 3 ^3B2 -105.0779441499 1 ^1A2 -105.0722612876 2 ^1A2 -104.8280607087 3 ^1A2 -104.7424236016 1 ^3A2 -105.0733651716 2 ^3A2 -104.8064460326 3 ^3A2 -104.7942775518 Total SCF energy: -105.0155742795 Total RSTAR energy: -105.3548804860 Total CC3 energy: -105.3654791674 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1426251 | 3.88103 | 31302.585 | 83.78 | | ^1A1 | 2 | 0.1617234 | 4.40072 | 35494.191 | 88.23 | | ^1A1 | 3 | 0.2033987 | 5.53476 | 44640.853 | 88.78 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0675513 | 1.83816 | 14825.793 | 99.43 | | ^3A1 | 2 | 0.1313037 | 3.57296 | 28817.840 | 96.88 | | ^3A1 | 3 | 0.1937875 | 5.27323 | 42531.449 | 95.25 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1424010 | 3.87493 | 31253.396 | 82.43 | | ^1B1 | 2 | 0.2331367 | 6.34397 | 51167.587 | 82.18 | | ^1B1 | 3 | 0.2740625 | 7.45762 | 60149.773 | 83.06 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1361164 | 3.70392 | 29874.106 | 96.23 | | ^3B1 | 2 | 0.2246158 | 6.11211 | 49297.459 | 95.96 | | ^3B1 | 3 | 0.2708793 | 7.37100 | 59451.124 | 95.83 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1424010 | 3.87493 | 31253.396 | 82.43 | | ^1B2 | 2 | 0.2331367 | 6.34397 | 51167.587 | 82.18 | | ^1B2 | 3 | 0.2740625 | 7.45762 | 60149.773 | 83.06 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1361164 | 3.70392 | 29874.106 | 96.23 | | ^3B2 | 2 | 0.2246158 | 6.11211 | 49297.459 | 95.96 | | ^3B2 | 3 | 0.2708793 | 7.37100 | 59451.124 | 95.83 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2751381 | 7.48689 | 60385.826 | 83.74 | | ^1A2 | 2 | 0.4598916 | 12.51429 | 100934.539 | 3.49 | | ^1A2 | 3 | 0.5465230 | 14.87165 | 119947.927 | 8.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2752735 | 7.49057 | 60415.559 | 95.72 | | ^3A2 | 2 | 0.4738487 | 12.89408 | 103997.774 | 0.04 | | ^3A2 | 3 | 0.5055123 | 13.75569 | 110947.133 | 40.38 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.2228540923 2 ^1A1 -105.2037557313 3 ^1A1 -105.1620804717 1 ^3A1 -105.2979278855 2 ^3A1 -105.2341754251 3 ^3A1 -105.1716916242 1 ^1B1 -105.2230782167 2 ^1B1 -105.1323424869 3 ^1B1 -105.0914166326 1 ^3B1 -105.2293627232 2 ^3B1 -105.1408634150 3 ^3B1 -105.0945999150 1 ^1B2 -105.2230782167 2 ^1B2 -105.1323424869 3 ^1B2 -105.0914166326 1 ^3B2 -105.2293627232 2 ^3B2 -105.1408634150 3 ^3B2 -105.0945999150 1 ^1A2 -105.0903410984 2 ^1A2 -104.9055875640 3 ^1A2 -104.8189561940 1 ^3A2 -105.0902056222 2 ^3A2 -104.8916304391 3 ^3A2 -104.8599668305 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 15051.474 1515.296 Date and time (Linux) : Wed Oct 9 17:12:16 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 10 minutes 53 seconds Total wall time used in DALTON: 25 minutes 16 seconds Date and time (Linux) : Wed Oct 9 17:12:16 2019 Host name : nazare077.cluster