************************************************************************ *************** 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 11:09:02 2019 Host name : nazare014.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/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 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 3.300 ******************************************************************* *********** 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: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 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: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.65000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 94 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 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.6500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 28.967916 0.000000 1.000000 0.000000 IC 28.967916 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 17446.16 MHz ( 0.581941 cm-1) @ Nuclear repulsion energy : 24.545454545455 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F pz 13 - 14 6 F pz 19 - 20 7 F pz 25 - 26 8 F dxx 27 + 28 9 F dyy 33 + 34 10 F dzz 37 + 38 11 F dxx 39 + 40 12 F dyy 45 + 46 13 F dzz 49 + 50 14 F fxxz 55 - 56 15 F fyyz 65 - 66 16 F fzzz 69 - 70 Symmetry B3u( 2) 17 F px 9 + 10 18 F px 15 + 16 19 F px 21 + 22 20 F dxz 31 - 32 21 F dxz 43 - 44 22 F fxxx 51 + 52 23 F fxyy 57 + 58 24 F fxzz 61 + 62 Symmetry B2u( 3) 25 F py 11 + 12 26 F py 17 + 18 27 F py 23 + 24 28 F dyz 35 - 36 29 F dyz 47 - 48 30 F fxxy 53 + 54 31 F fyyy 63 + 64 32 F fyzz 67 + 68 Symmetry B1g( 4) 33 F dxy 29 + 30 34 F dxy 41 + 42 35 F fxyz 59 - 60 Symmetry B1u( 5) 36 F s 1 - 2 37 F s 3 - 4 38 F s 5 - 6 39 F s 7 - 8 40 F pz 13 + 14 41 F pz 19 + 20 42 F pz 25 + 26 43 F dxx 27 - 28 44 F dyy 33 - 34 45 F dzz 37 - 38 46 F dxx 39 - 40 47 F dyy 45 - 46 48 F dzz 49 - 50 49 F fxxz 55 + 56 50 F fyyz 65 + 66 51 F fzzz 69 + 70 Symmetry B2g( 6) 52 F px 9 - 10 53 F px 15 - 16 54 F px 21 - 22 55 F dxz 31 + 32 56 F dxz 43 + 44 57 F fxxx 51 - 52 58 F fxyy 57 - 58 59 F fxzz 61 - 62 Symmetry B3g( 7) 60 F py 11 - 12 61 F py 17 - 18 62 F py 23 - 24 63 F dyz 35 + 36 64 F dyz 47 + 48 65 F fxxy 53 - 54 66 F fyyy 63 - 64 67 F fyzz 67 - 68 Symmetry Au ( 8) 68 F dxy 29 - 30 69 F dxy 41 - 42 70 F fxyz 59 + 60 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(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 -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.35 seconds Total CPU time used in HERMIT: 0.37 seconds Total wall time used in HERMIT: 0.11 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.383973 -1.666115 -0.796557 Huckel EHT eigenvalues for symmetry : 2 -0.768033 Huckel EHT eigenvalues for symmetry : 3 -0.768033 Huckel EHT eigenvalues for symmetry : 5 -26.382709 -1.513979 -0.627066 Huckel EHT eigenvalues for symmetry : 6 -0.691967 Huckel EHT eigenvalues for symmetry : 7 -0.691967 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 11:09:02 2019 Host name : nazare014.cluster Title lines from ".mol" input file: N2/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 EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ 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 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 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 18 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 ) @ 1 -198.615629501 1.30D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002390 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.671355745 2.51D-01 -5.57D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002584 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.673836897 4.87D-02 -2.48D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002791 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.674044594 1.36D-02 -2.08D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002576 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.674056197 2.84D-03 -1.16D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002640 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.674056536 5.91D-04 -3.38D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002608 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.674056552 6.85D-05 -1.67D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002614 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.674056553 5.77D-06 -2.94D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002614 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.674056553 6.38D-07 -2.96D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.674056552767 6.38D-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 : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.44884041 -1.66340182 -0.64448815 0.67300777 1.00064261 1.91216993 2.17371757 3.19164333 3.79012261 7.16981136 7.28311269 8.62036273 8.73472974 9.02719553 13.05951385 22.10971569 2 B3u -0.76788131 0.78814064 1.99800640 3.81377407 7.20913570 7.33090387 8.60345623 8.82859463 3 B2u -0.76788131 0.78814064 1.99800640 3.81377407 7.20913570 7.33090387 8.60345623 8.82859463 4 B1g 2.17371757 7.28311269 8.73472974 5 B1u -26.44871296 -1.55930779 -0.08611682 0.75986185 1.17418860 2.24413060 3.05616649 3.37620096 4.32578696 7.30350685 7.35963759 8.78456580 9.01359089 9.96293526 13.96784304 22.13481153 6 B2g -0.70966698 0.93331274 2.48204534 3.93806738 7.33142525 7.33208565 8.95667067 8.98819392 7 B3g -0.70966698 0.93331274 2.48204534 3.93806738 7.33142525 7.33208565 8.95667067 8.98819392 8 Au 2.24413060 7.30350685 8.78456580 E(LUMO) : -0.08611682 au (symmetry 5) - E(HOMO) : -0.64448815 au (symmetry 1) ------------------------------------------ gap : 0.55837133 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.155 0.031 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.674056552767 @ Nuclear repulsion: 24.545454545455 @ Electronic energy: -223.219511098221 @ Final gradient norm: 0.000000637949 Date and time (Linux) : Wed Oct 9 11:09:02 2019 Host name : nazare014.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 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7037 -0.0038 0.0073 0.0395 -0.0188 0.1184 0.0000 2 F :s -0.0121 0.6781 0.1218 -0.2124 0.0061 0.5865 0.0000 3 F :s 0.0038 0.0048 -0.0017 -0.5073 0.0945 -0.1597 -0.0000 4 F :s 0.0013 -0.0109 0.0102 2.0826 -0.1669 0.0588 -0.0000 5 F :pz -0.0012 -0.0265 0.6082 -0.0146 -0.1845 -0.5003 0.0000 6 F :pz 0.0004 -0.0146 0.0303 -0.1068 -1.0988 0.5047 -0.0000 7 F :pz 0.0003 0.0011 0.0337 0.2038 0.9473 0.1617 -0.0000 8 F :dxx 0.0009 0.0009 -0.0002 -0.0516 0.0120 -0.0253 -0.0040 9 F :dyy 0.0009 0.0009 -0.0002 -0.0516 0.0120 -0.0253 0.0040 10 F :dzz 0.0008 0.0008 -0.0017 -0.0497 0.0050 -0.0194 -0.0000 11 F :dxx 0.0016 0.0008 0.0033 -0.3555 0.0352 0.0506 0.3539 12 F :dyy 0.0016 0.0008 0.0033 -0.3555 0.0352 0.0506 -0.3539 13 F :dzz 0.0015 0.0054 -0.0157 -0.3802 0.1411 -0.4755 -0.0000 14 F :fxxz 0.0000 0.0015 -0.0036 0.0066 0.0807 -0.0443 -0.0020 15 F :fyyz 0.0000 0.0015 -0.0036 0.0066 0.0807 -0.0443 0.0020 16 F :fzzz 0.0000 0.0006 -0.0001 0.0092 0.0725 -0.0344 0.0000 Orbital 8 9 10 11 12 13 1 F :s 0.6542 -0.0751 -0.0890 -0.0000 -0.0021 -0.0000 2 F :s 2.9658 -0.3512 -0.2333 -0.0000 -0.0599 -0.0000 3 F :s -0.9678 0.0838 0.0781 0.0000 0.0063 0.0000 4 F :s 0.7051 -0.0863 0.1918 -0.0000 -0.0802 -0.0000 5 F :pz -0.1638 -2.4377 -0.3098 0.0000 0.2169 -0.0000 6 F :pz 0.3707 4.1413 0.0864 -0.0000 1.0938 0.0000 7 F :pz -0.0362 0.1050 0.0576 0.0000 -0.2124 -0.0000 8 F :dxx -0.1416 0.0077 0.0304 -0.0030 -0.1980 -0.4091 9 F :dyy -0.1416 0.0077 0.0304 0.0030 -0.1980 0.4091 10 F :dzz -0.1289 0.0290 -0.0039 0.0000 0.4078 0.0000 11 F :dxx -0.8280 0.0199 -0.0176 -0.0017 0.1219 0.2014 12 F :dyy -0.8280 0.0199 -0.0176 0.0017 0.1219 -0.2014 13 F :dzz -0.6746 0.1607 -0.0305 0.0000 -0.1368 0.0000 14 F :fxxz -0.0336 -0.3133 0.3067 -0.3534 -0.1743 0.0033 15 F :fyyz -0.0336 -0.3133 0.3067 0.3534 -0.1743 -0.0033 16 F :fzzz -0.0191 -0.2854 -0.1365 0.0000 -0.2479 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6999 -0.2602 0.0554 -2.4567 -0.0418 -0.0000 0.0176 2 F :px -0.0079 -0.8273 -0.1809 4.0818 -0.0554 0.0000 0.4654 3 F :px -0.0082 0.9164 0.1010 0.2164 0.0321 0.0000 -0.0905 4 F :dxz -0.0011 -0.0014 -0.0156 0.0068 -0.0500 -0.0000 0.8014 5 F :dxz -0.0053 -0.0131 0.6912 -0.0029 -0.0041 0.0000 -0.3704 6 F :fxxx 0.0000 0.0593 0.0159 -0.2973 0.1266 -0.1443 -0.0691 7 F :fxyy 0.0000 0.0593 0.0159 -0.2973 0.1266 0.4330 -0.0691 8 F :fxzz 0.0024 0.0577 0.0053 -0.2880 -0.4293 0.0000 -0.1135 Orbital 8 1 F :px 0.0379 2 F :px 3.2164 3 F :px -0.4198 4 F :dxz -0.1218 5 F :dxz 0.0559 6 F :fxxx -0.5349 7 F :fxyy -0.5349 8 F :fxzz -0.5529 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6999 -0.2602 0.0554 -2.4567 -0.0418 -0.0000 0.0176 2 F :py -0.0079 -0.8273 -0.1809 4.0818 -0.0554 -0.0000 0.4654 3 F :py -0.0082 0.9164 0.1010 0.2164 0.0321 0.0000 -0.0905 4 F :dyz -0.0011 -0.0014 -0.0156 0.0068 -0.0500 -0.0000 0.8014 5 F :dyz -0.0053 -0.0131 0.6912 -0.0029 -0.0041 0.0000 -0.3704 6 F :fxxy 0.0000 0.0593 0.0159 -0.2973 0.1266 0.4330 -0.0691 7 F :fyyy 0.0000 0.0593 0.0159 -0.2973 0.1266 -0.1443 -0.0691 8 F :fyzz 0.0024 0.0577 0.0053 -0.2880 -0.4293 0.0000 -0.1135 Orbital 8 1 F :py 0.0379 2 F :py 3.2164 3 F :py -0.4198 4 F :dyz -0.1218 5 F :dyz 0.0559 6 F :fxxy -0.5349 7 F :fyyy -0.5349 8 F :fyzz -0.5529 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0080 0.0060 0.8182 2 F :dxy 0.7077 0.0033 -0.4029 3 F :fxyz -0.0039 0.7069 -0.0066 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7036 -0.0011 0.0009 0.0300 -0.0550 0.0000 -0.0965 2 F :s -0.0124 0.7173 -0.1220 -0.1368 -0.3797 0.0000 -0.4168 3 F :s 0.0041 0.0042 -0.0086 -0.3499 -0.5431 -0.0000 -0.2213 4 F :s 0.0008 -0.0012 -0.0412 1.3650 3.2483 0.0000 1.8485 5 F :pz -0.0009 0.0477 0.7179 -0.1915 0.0550 -0.0000 -0.5365 6 F :pz 0.0001 -0.0002 -0.0430 -0.6381 0.7354 0.0000 1.1423 7 F :pz 0.0006 -0.0068 0.1598 0.8028 -1.5972 0.0000 -0.9375 8 F :dxx 0.0010 0.0010 -0.0016 -0.0368 -0.0398 0.0020 -0.0157 9 F :dyy 0.0010 0.0010 -0.0016 -0.0368 -0.0398 -0.0020 -0.0157 10 F :dzz 0.0008 -0.0000 -0.0004 -0.0334 -0.0539 -0.0000 0.0020 11 F :dxx 0.0018 0.0018 -0.0065 -0.2406 -0.4075 -0.3563 -0.4184 12 F :dyy 0.0018 0.0018 -0.0065 -0.2406 -0.4075 0.3563 -0.4184 13 F :dzz 0.0016 -0.0008 0.0000 -0.2616 -0.4197 -0.0000 0.3272 14 F :fxxz 0.0001 -0.0002 0.0036 0.0438 -0.0432 -0.0005 -0.0899 15 F :fyyz 0.0001 -0.0002 0.0036 0.0438 -0.0432 0.0005 -0.0899 16 F :fzzz 0.0001 0.0001 0.0045 0.0442 -0.0496 0.0000 -0.0747 Orbital 8 9 10 11 12 1 F :s -0.6057 0.1036 0.0000 0.1445 0.0000 2 F :s -2.7995 0.6073 0.0000 0.4295 0.0000 3 F :s 1.0418 -0.2608 -0.0000 -0.1789 -0.0000 4 F :s -1.5573 0.8514 -0.0000 -0.0320 -0.0000 5 F :pz -0.6082 -2.4204 0.0000 0.1932 0.0000 6 F :pz 0.9294 3.8632 -0.0000 0.4800 -0.0000 7 F :pz 0.4289 -0.0237 0.0000 -0.1934 -0.0000 8 F :dxx 0.1400 -0.0187 0.0078 -0.0768 0.4102 9 F :dyy 0.1400 -0.0187 -0.0078 -0.0768 -0.4102 10 F :dzz 0.1346 -0.0421 -0.0000 0.0497 -0.0000 11 F :dxx 0.8938 -0.2395 -0.0022 -0.0340 -0.2074 12 F :dyy 0.8938 -0.2395 0.0022 -0.0340 0.2074 13 F :dzz 0.7711 -0.3365 0.0000 -0.0455 -0.0000 14 F :fxxz -0.0748 -0.2351 -0.3536 0.1508 0.0075 15 F :fyyz -0.0748 -0.2351 0.3536 0.1508 -0.0075 16 F :fzzz -0.0694 -0.2807 0.0000 -0.2798 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7341 -0.1918 0.0565 -2.4962 -0.0039 -0.0000 -0.0564 2 F :px -0.0082 -0.9228 0.0638 4.1458 -0.1739 0.0000 0.5069 3 F :px -0.0038 1.1574 -0.2128 0.0660 0.0563 -0.0000 -0.1302 4 F :dxz -0.0004 0.0028 0.0062 0.0028 -0.0782 0.0000 -0.8228 5 F :dxz 0.0011 0.0293 0.7396 0.0489 0.0078 -0.0000 0.4658 6 F :fxxx 0.0003 0.0642 -0.0060 -0.2929 -0.0845 -0.1443 -0.0584 7 F :fxyy 0.0003 0.0642 -0.0060 -0.2929 -0.0845 0.4330 -0.0584 8 F :fxzz 0.0018 0.0640 0.0048 -0.2960 0.4719 -0.0000 -0.1174 Orbital 8 1 F :px -0.0609 2 F :px 3.4594 3 F :px -0.5041 4 F :dxz 0.0846 5 F :dxz -0.0367 6 F :fxxx -0.5672 7 F :fxyy -0.5672 8 F :fxzz -0.5333 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7341 -0.1918 0.0565 -2.4962 -0.0039 -0.0000 -0.0564 2 F :py -0.0082 -0.9228 0.0638 4.1458 -0.1739 0.0000 0.5069 3 F :py -0.0038 1.1574 -0.2128 0.0660 0.0563 0.0000 -0.1302 4 F :dyz -0.0004 0.0028 0.0062 0.0028 -0.0782 0.0000 -0.8228 5 F :dyz 0.0011 0.0293 0.7396 0.0489 0.0078 -0.0000 0.4658 6 F :fxxy 0.0003 0.0642 -0.0060 -0.2929 -0.0845 0.4330 -0.0584 7 F :fyyy 0.0003 0.0642 -0.0060 -0.2929 -0.0845 -0.1443 -0.0584 8 F :fyzz 0.0018 0.0640 0.0048 -0.2960 0.4719 -0.0000 -0.1174 Orbital 8 1 F :py -0.0609 2 F :py 3.4594 3 F :py -0.5041 4 F :dyz 0.0846 5 F :dyz -0.0367 6 F :fxxy -0.5672 7 F :fyyy -0.5672 8 F :fyzz -0.5333 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0040 -0.0157 -0.8203 2 F :dxy 0.7125 0.0044 0.4147 3 F :fxyz 0.0011 0.7072 -0.0150 Total CPU time used in SIRIUS : 0.19 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 11:09:02 2019 Host name : nazare014.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | 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 : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster MP2 energy : -199.2714244009370077 Iter. 1: Coupled cluster CC2 energy : -199.2714125411806378 Iter. 2: Coupled cluster CC2 energy : -199.2834327348308818 Iter. 3: Coupled cluster CC2 energy : -199.2870776742094563 Iter. 4: Coupled cluster CC2 energy : -199.2870449494797356 Iter. 5: Coupled cluster CC2 energy : -199.2870344000924661 Iter. 6: Coupled cluster CC2 energy : -199.2870454826066009 Iter. 7: Coupled cluster CC2 energy : -199.2870472421599004 Iter. 8: Coupled cluster CC2 energy : -199.2870469301950607 Iter. 9: Coupled cluster CC2 energy : -199.2870469186108551 Iter. 10: Coupled cluster CC2 energy : -199.2870469338829480 Iter. 11: Coupled cluster CC2 energy : -199.2870469281928649 CC2 energy converged to within 0.10D-07 is -199.287046928193 Final 2-norm of the CC vector function: 1.69758819D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6740565528 Total MP2 energy: -199.2714244009 Total CC2 energy: -199.2870469282 +--------------------------------------------+ ! 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: 20587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8756211020 23.8268622297 2 1.0091553786 27.4605147341 3 1.0096104386 27.4728975465 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.411425826162287 @@ 1 2 -198.277891549613486 @@ 1 3 -198.277436489617713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.1827 % Double Excitation Contribution : 23.8173 % ||T1||/||T2|| : 1.7885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | -0.845255 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | -0.231602 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.382935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.174565 Printed all double excitations greater than 0.097606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1162 % Double Excitation Contribution : 9.8838 % ||T1||/||T2|| : 3.0195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.664548 | | 3 3 | 1 1 | 47 | | 0.664548 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | 0.083203 | | 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | -0.083203 | | 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | -0.174843 | | 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | 0.174843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.189859 Printed all double excitations greater than 0.062877 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8991 % Double Excitation Contribution : 15.1009 % ||T1||/||T2|| : 2.3711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.762973 | | 1 1 | 2 3 | 28 | | -0.306934 | | 5 5 | 1 2 | 68 | | 0.309498 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | 0.117062 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.316665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.184281 Printed all double excitations greater than 0.077720 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 68 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8267785617 22.4977890981 2 0.9559556686 26.0128769858 3 0.9898772554 26.9359303187 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.460268366525099 @@ 1 2 -198.331091259600726 @@ 1 3 -198.297169672745355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2498 % Double Excitation Contribution (+/-): 0.2756 % / 1.4747 % ||T1||/||T2|| : 7.4923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.972128 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.074804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198242 Printed all double excitations greater than 0.026459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6245 % Double Excitation Contribution (+/-): 1.0410 % / 1.3345 % ||T1||/||T2|| : 6.4107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.663936 | | 3 3 | 1 1 | 47 | | 0.663909 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.060294 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.060290 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.068929 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.068925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.197610 Printed all double excitations greater than 0.030825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4234 % Double Excitation Contribution (+/-): 1.4870 % / 2.0897 % ||T1||/||T2|| : 5.1922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.692358 | | 3 3 | 1 1 | 47 | | -0.692354 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.074120 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | 0.074116 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.081300 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.081295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196391 Printed all double excitations greater than 0.037824 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0780167590 2.1229440035 2 0.8950387099 24.3552422178 3 0.9433717115 25.6704500944 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.209030169211189 @@ 2 2 -198.392008218296553 @@ 2 3 -198.343675216695743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3110 % Double Excitation Contribution : 7.6890 % ||T1||/||T2|| : 3.4649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.956762 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.226918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.192157 Printed all double excitations greater than 0.055458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8839 % Double Excitation Contribution : 13.1161 % ||T1||/||T2|| : 2.5738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | -0.833057 | | 5 6 | 2 1 | 53 | | 0.410273 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.083684 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.163732 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.252825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.186423 Printed all double excitations greater than 0.072432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1736 % Double Excitation Contribution : 5.8264 % ||T1||/||T2|| : 4.0203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.460982 | | 5 6 | 2 1 | 53 | | 0.850933 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.145911 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.074536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.194086 Printed all double excitations greater than 0.048276 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 15 2 1.01573738D+00 1.56818032D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.01573738D+00-1.56818032D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.04358997 2 1.01573738 3 1.01573738 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01568180 3 -0.01568180 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0435175291 1.1841722050 2 0.8774876437 23.8776534127 3 0.9154376330 24.9103251515 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.243529399063021 @@ 2 2 -198.409559284475392 @@ 2 3 -198.371609295203882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1072 % Double Excitation Contribution (+/-): 0.3320 % / 1.5608 % ||T1||/||T2|| : 7.1995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.984723 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.095443 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.030724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198098 Printed all double excitations greater than 0.027516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9024 % Double Excitation Contribution (+/-): 1.6279 % / 2.4697 % ||T1||/||T2|| : 4.8378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | -0.969937 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | 0.106628 | | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.046009 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.041419 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | 0.116807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.195860 Printed all double excitations greater than 0.040485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3009 % Double Excitation Contribution (+/-): 1.4540 % / 2.2451 % ||T1||/||T2|| : 5.1023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 53 | | 0.973506 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | 0.040489 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.095973 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.101723 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | 0.048651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196266 Printed all double excitations greater than 0.038466 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0780167590 2.1229440035 2 0.8950387099 24.3552422178 3 0.9433717115 25.6704500944 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.209030169211189 @@ 3 2 -198.392008218296553 @@ 3 3 -198.343675216695743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3110 % Double Excitation Contribution : 7.6890 % ||T1||/||T2|| : 3.4649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.956762 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.226918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.192157 Printed all double excitations greater than 0.055458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8839 % Double Excitation Contribution : 13.1161 % ||T1||/||T2|| : 2.5738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.833057 | | 5 7 | 2 1 | 56 | | 0.410273 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.083684 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.163732 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.252825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.186423 Printed all double excitations greater than 0.072432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1736 % Double Excitation Contribution : 5.8264 % ||T1||/||T2|| : 4.0203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.460982 | | 5 7 | 2 1 | 56 | | 0.850933 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.145911 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.074536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.194086 Printed all double excitations greater than 0.048276 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 15 2 1.01573738D+00 1.56818032D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.01573738D+00-1.56818032D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.04358997 2 1.01573738 3 1.01573738 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01568180 3 -0.01568180 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0435175291 1.1841722050 2 0.8774876437 23.8776534127 3 0.9154376330 24.9103251515 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.243529399063021 @@ 3 2 -198.409559284475392 @@ 3 3 -198.371609295203882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1072 % Double Excitation Contribution (+/-): 0.3320 % / 1.5608 % ||T1||/||T2|| : 7.1995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.984723 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.095443 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.030724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198098 Printed all double excitations greater than 0.027516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9024 % Double Excitation Contribution (+/-): 1.6279 % / 2.4697 % ||T1||/||T2|| : 4.8378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.969937 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | 0.106628 | | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.046009 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.041419 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | 0.116807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.195860 Printed all double excitations greater than 0.040485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3009 % Double Excitation Contribution (+/-): 1.4540 % / 2.2451 % ||T1||/||T2|| : 5.1023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 56 | | 0.973506 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | 0.040489 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.095973 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.101723 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | 0.048651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196266 Printed all double excitations greater than 0.038466 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0079028968 27.4264329725 2 1.0091541018 27.4604799923 3 1.1162423472 30.3744993820 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.279144031343577 @@ 4 2 -198.277892826351433 @@ 4 3 -198.170804580959185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.4264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1157 % Double Excitation Contribution : 9.8843 % ||T1||/||T2|| : 3.0194 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 | 17 | | 0.667231 | | 3 2 | 1 1 | 10 | | -0.667499 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.078535 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.078569 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.172332 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.172404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.189859 Printed all double excitations greater than 0.062879 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5727 % Double Excitation Contribution : 10.4273 % ||T1||/||T2|| : 2.9309 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 | 17 | | 0.662660 | | 3 2 | 1 1 | 10 | | 0.662421 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.082964 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.082934 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.174338 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.174277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.189286 Printed all double excitations greater than 0.064583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2601 % Double Excitation Contribution : 6.7399 % ||T1||/||T2|| : 3.7198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.669840 | | 7 6 | 1 1 | 30 | | -0.670018 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.136448 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.136485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.193143 Printed all double excitations greater than 0.051922 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9898759252 26.9358941215 2 1.0078155891 27.4240572079 3 1.0956621037 29.8144824688 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.297171002968497 @@ 4 2 -198.279231339087318 @@ 4 3 -198.191384824464620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4234 % Double Excitation Contribution (+/-): 1.4870 % / 2.0897 % ||T1||/||T2|| : 5.1922 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 | 17 | | 0.692349 | | 3 2 | 1 1 | 10 | | 0.692362 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.074120 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.074118 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.081297 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.081299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196391 Printed all double excitations greater than 0.037824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4501 % Double Excitation Contribution (+/-): 1.8987 % / 2.6512 % ||T1||/||T2|| : 4.5802 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 | 17 | | 0.686790 | | 3 2 | 1 1 | 10 | | -0.686774 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.081251 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.081254 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.088722 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.088719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195397 Printed all double excitations greater than 0.042661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3037 % Double Excitation Contribution (+/-): 1.5615 % / 2.1349 % ||T1||/||T2|| : 5.1043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.692776 | | 7 6 | 1 1 | 30 | | 0.692808 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.040044 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.040043 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.068997 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.074979 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.069000 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.074981 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.041240 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.041242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.196269 Printed all double excitations greater than 0.038452 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4633052598 12.6071774316 2 0.9639636370 26.2307848918 3 0.9721320300 26.4530581711 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.823741668368569 @@ 5 2 -198.323083291157502 @@ 5 3 -198.314914898194019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6232 % Double Excitation Contribution : 3.3768 % ||T1||/||T2|| : 5.3492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.936326 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.061922 | | 7 1 3 1 | 5 2 1 2 | 54 15 | 1398 | 0.059110 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.056331 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.047468 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.047468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.196594 Printed all double excitations greater than 0.036752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4195 % Double Excitation Contribution : 8.5805 % ||T1||/||T2|| : 3.2641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.674997 | | 3 7 | 1 1 | 90 | | -0.674997 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.153774 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.153774 | | 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.072273 | | 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | 0.072273 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.068811 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.068811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.191227 Printed all double excitations greater than 0.058585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5231 % Double Excitation Contribution : 14.4769 % ||T1||/||T2|| : 2.4305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.275525 | | 3 7 | 1 1 | 90 | | -0.275525 | | 5 1 | 1 2 | 15 | | 0.813777 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.292122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.184957 Printed all double excitations greater than 0.076097 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0813207972 2.2128514569 2 0.9064436972 24.6655877098 3 0.9273495252 25.2344642277 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.205726130993497 @@ 5 2 -198.380603230970792 @@ 5 3 -198.359697402973836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5375 % Double Excitation Contribution (+/-): 0.1115 % / 0.3509 % ||T1||/||T2|| : 14.6710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.990176 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.014327 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.022281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199537 Printed all double excitations greater than 0.013601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8468 % Double Excitation Contribution (+/-): 0.7378 % / 1.4154 % ||T1||/||T2|| : 6.7411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.536299 | | 3 7 | 1 1 | 90 | | -0.536299 | | 5 1 | 1 2 | 15 | | -0.595819 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.054215 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.054215 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | -0.047170 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.046295 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.046295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.197835 Printed all double excitations greater than 0.029348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8105 % Double Excitation Contribution (+/-): 0.6299 % / 1.5595 % ||T1||/||T2|| : 6.6838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.415853 | | 3 7 | 1 1 | 90 | | 0.415853 | | 5 1 | 1 2 | 15 | | -0.775999 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.041238 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.041238 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | -0.063667 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.037649 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.037649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197798 Printed all double excitations greater than 0.029594 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1285999449 3.4993825104 2 0.8517054387 23.1760839259 3 0.9810221293 26.6949700797 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.158446983280072 @@ 6 2 -198.435341489503429 @@ 6 3 -198.306024798863689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8872 % Double Excitation Contribution : 9.1128 % ||T1||/||T2|| : 3.1581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.949606 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.252990 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.060398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.190670 Printed all double excitations greater than 0.060375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3506 % Double Excitation Contribution : 9.6494 % ||T1||/||T2|| : 3.0600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.940924 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.219210 | | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.077867 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.105149 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.064427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.190106 Printed all double excitations greater than 0.062127 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7223 % Double Excitation Contribution : 9.2777 % ||T1||/||T2|| : 3.1271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 23 | | 0.936167 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | -0.069649 | | 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | -0.082052 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.217035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.190497 Printed all double excitations greater than 0.060919 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1030271437 2.8035111906 2 0.8332285814 22.6733030643 3 0.9638677411 26.2281754318 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.184019784519307 @@ 6 2 -198.453818346753053 @@ 6 3 -198.323179187051238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8965 % Double Excitation Contribution (+/-): 0.3140 % / 1.7895 % ||T1||/||T2|| : 6.8219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.984002 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.105557 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.030534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197885 Printed all double excitations greater than 0.029007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4063 % Double Excitation Contribution (+/-): 1.4138 % / 2.1799 % ||T1||/||T2|| : 5.1794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.973721 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.105051 | | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.044938 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | -0.039146 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.040300 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.096747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196373 Printed all double excitations greater than 0.037914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8181 % Double Excitation Contribution (+/-): 1.6313 % / 2.5507 % ||T1||/||T2|| : 4.7867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 23 | | 0.972358 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | -0.049593 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.104991 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.112136 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | 0.041332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195773 Printed all double excitations greater than 0.040900 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1285999449 3.4993825104 2 0.8517054387 23.1760839259 3 0.9810221293 26.6949700797 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.158446983280072 @@ 7 2 -198.435341489503458 @@ 7 3 -198.306024798863689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8872 % Double Excitation Contribution : 9.1128 % ||T1||/||T2|| : 3.1581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.949606 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.252990 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.060398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.190670 Printed all double excitations greater than 0.060375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3506 % Double Excitation Contribution : 9.6494 % ||T1||/||T2|| : 3.0600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.940924 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.219210 | | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.077867 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.105149 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.064427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.190106 Printed all double excitations greater than 0.062127 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7223 % Double Excitation Contribution : 9.2777 % ||T1||/||T2|| : 3.1271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 26 | | 0.936167 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | -0.069649 | | 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | -0.082052 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.217035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.190497 Printed all double excitations greater than 0.060919 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1030271437 2.8035111906 2 0.8332285814 22.6733030643 3 0.9638677411 26.2281754318 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.184019784519307 @@ 7 2 -198.453818346753081 @@ 7 3 -198.323179187051238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8965 % Double Excitation Contribution (+/-): 0.3140 % / 1.7895 % ||T1||/||T2|| : 6.8219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.984002 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.105557 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.030534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197885 Printed all double excitations greater than 0.029007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4063 % Double Excitation Contribution (+/-): 1.4138 % / 2.1799 % ||T1||/||T2|| : 5.1794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.973721 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.105051 | | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.044938 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | -0.039146 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.040300 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.096747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196373 Printed all double excitations greater than 0.037914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8181 % Double Excitation Contribution (+/-): 1.6313 % / 2.5507 % ||T1||/||T2|| : 4.7867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 26 | | 0.972358 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | -0.049593 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.104991 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.112136 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | 0.041332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195773 Printed all double excitations greater than 0.040900 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 37 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9629035162 26.2019375364 2 0.9639632791 26.2307751525 3 1.1609575441 31.5912617839 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.324143411996005 @@ 8 2 -198.323083649069446 @@ 8 3 -198.126089384093319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6558 % Double Excitation Contribution : 8.3442 % ||T1||/||T2|| : 3.3143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.676000 | | 3 6 | 1 1 | 30 | | -0.676265 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.152948 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.152885 | | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.070749 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.070721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.191474 Printed all double excitations greater than 0.057773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4194 % Double Excitation Contribution : 8.5806 % ||T1||/||T2|| : 3.2641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.675129 | | 3 6 | 1 1 | 30 | | 0.674864 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.153747 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.153804 | | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.072259 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.072290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.191227 Printed all double excitations greater than 0.058585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5373 % Double Excitation Contribution : 8.4627 % ||T1||/||T2|| : 3.2889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 17 | | 0.670894 | | 7 2 | 1 1 | 10 | | -0.669942 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.062606 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.062693 | | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.156136 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.156358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.191350 Printed all double excitations greater than 0.058181 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 37 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9446718044 25.7058274226 2 0.9633552164 26.2142289238 3 1.1418149977 31.0703665993 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.342375123765663 @@ 8 2 -198.323691711806077 @@ 8 3 -198.145231930487398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7837 % Double Excitation Contribution (+/-): 1.3315 % / 1.8848 % ||T1||/||T2|| : 5.4856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.693897 | | 3 6 | 1 1 | 30 | | 0.693914 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.074024 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.074022 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.068072 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.068070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196757 Printed all double excitations greater than 0.035868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2498 % Double Excitation Contribution (+/-): 1.5558 % / 2.1944 % ||T1||/||T2|| : 5.0661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.692905 | | 3 6 | 1 1 | 30 | | -0.692861 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.078374 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.078378 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.072223 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.072228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196214 Printed all double excitations greater than 0.038731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8861 % Double Excitation Contribution (+/-): 1.7130 % / 2.4009 % ||T1||/||T2|| : 4.8278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 17 | | 0.691081 | | 7 2 | 1 1 | 10 | | 0.691119 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.075166 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.082384 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.075159 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.082377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.195843 Printed all double excitations greater than 0.040566 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster RSTAR energy : -199.2870469281928649 Iter. 1: Coupled cluster CCSD energy : -199.2510115509060427 Iter. 2: Coupled cluster CCSD energy : -199.2629094480774938 Iter. 3: Coupled cluster CCSD energy : -199.2736588824780029 Iter. 4: Coupled cluster CCSD energy : -199.2747882818178198 Iter. 5: Coupled cluster CCSD energy : -199.2750278718103516 Iter. 6: Coupled cluster CCSD energy : -199.2750656655850037 Iter. 7: Coupled cluster CCSD energy : -199.2750622668470726 Iter. 8: Coupled cluster CCSD energy : -199.2750306438104246 Iter. 9: Coupled cluster CCSD energy : -199.2750272265878664 Iter. 10: Coupled cluster CCSD energy : -199.2750266970707571 Iter. 11: Coupled cluster CCSD energy : -199.2750259029789390 Iter. 12: Coupled cluster CCSD energy : -199.2750261046133744 Iter. 13: Coupled cluster CCSD energy : -199.2750259605823828 Iter. 14: Coupled cluster CCSD energy : -199.2750259875210475 Iter. 15: Coupled cluster CCSD energy : -199.2750260112582055 Iter. 16: Coupled cluster CCSD energy : -199.2750260460820755 Iter. 17: Coupled cluster CCSD energy : -199.2750260450108613 CCSD energy converged to within 0.10D-07 is -199.275026045011 Final 2-norm of the CC vector function: 3.93606856D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6740565528 Total RSTAR energy: -199.2870469282 Total CCSD energy: -199.2750260450 +--------------------------------------------+ ! 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: 20587 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 0.2621401806 7.1331971711 2 0.2644530396 7.1961332664 3 0.6268357175 17.0570675459 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.012885864411913 @@ 1 2 -199.010573005398697 @@ 1 3 -198.648190327493637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0782 % Double Excitation Contribution : 99.9218 % ||T1||/||T2|| : 0.0280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.012564 | | 3 3 | 1 1 | 47 | | 0.012564 | | 6 6 | 1 1 | 82 | | 0.013647 | | 7 7 | 1 1 | 89 | | -0.013647 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.550052 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.550052 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.426158 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.426158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.005593 Printed all double excitations greater than 0.199922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1025 % Double Excitation Contribution : 99.8975 % ||T1||/||T2|| : 0.0320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.012658 | | 3 3 | 1 1 | 47 | | 0.012658 | | 5 5 | 1 2 | 68 | | 0.014767 | | 6 6 | 1 1 | 82 | | -0.013881 | | 7 7 | 1 1 | 89 | | -0.013881 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.544507 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.544507 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.432885 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.432885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.006404 Printed all double excitations greater than 0.199897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.9658 % Double Excitation Contribution : 86.0342 % ||T1||/||T2|| : 0.4029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.181742 | | 1 1 | 3 3 | 29 | | -0.096912 | | 5 5 | 1 2 | 68 | | -0.298813 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.866957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.074742 Printed all double excitations greater than 0.185509 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 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 0.8132975862 22.1309530952 2 0.9648708356 26.2554710208 3 1.0073931382 27.4125617331 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.461728458806334 @@ 1 2 -198.310155209401614 @@ 1 3 -198.267632906845307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0418 % Double Excitation Contribution (+/-): 0.1575 % / 2.8007 % ||T1||/||T2|| : 5.7275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.965876 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.123582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197020 Printed all double excitations greater than 0.034399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3104 % Double Excitation Contribution (+/-): 0.3445 % / 1.3451 % ||T1||/||T2|| : 7.6279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.599688 | | 3 3 | 1 1 | 47 | | 0.599688 | | 6 6 | 1 1 | 82 | | 0.315281 | | 7 7 | 1 1 | 89 | | 0.315281 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.026568 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.041791 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.026568 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.041791 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.048496 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.048496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.198303 Printed all double excitations greater than 0.025997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9638 % Double Excitation Contribution (+/-): 0.2151 % / 1.8211 % ||T1||/||T2|| : 6.9363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.965769 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.092901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197953 Printed all double excitations greater than 0.028539 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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 0.0662839259 1.8036773748 2 0.6320348205 17.1985423351 3 0.9445259095 25.7018574183 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.208742119104556 @@ 2 2 -198.642991224496541 @@ 2 3 -198.330500135560584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7837 % Double Excitation Contribution : 14.2163 % ||T1||/||T2|| : 2.4565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.922084 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.346853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.185239 Printed all double excitations greater than 0.075409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.5387 % Double Excitation Contribution : 86.4613 % ||T1||/||T2|| : 0.3957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | -0.115181 | | 5 6 | 1 1 | 52 | | 0.336642 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.891582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.073590 Printed all double excitations greater than 0.185969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3943 % Double Excitation Contribution : 6.6057 % ||T1||/||T2|| : 3.7601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.847143 | | 5 6 | 2 1 | 53 | | 0.462284 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.075343 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | 0.053630 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.139065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.193281 Printed all double excitations greater than 0.051403 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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 0.0379001884 1.0313165891 2 0.5600448936 15.2395967741 3 0.8974429406 24.4206646632 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.237125856577393 @@ 2 2 -198.714981151429129 @@ 2 3 -198.377583104410832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0648 % Double Excitation Contribution (+/-): 0.1440 % / 2.7912 % ||T1||/||T2|| : 5.7506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.978956 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.146516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197043 Printed all double excitations greater than 0.034265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.0631 % Double Excitation Contribution (+/-): 2.1977 % / 69.7393 % ||T1||/||T2|| : 0.6246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | -0.207778 | | 5 6 | 1 1 | 52 | | 0.461315 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.803655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.105949 Printed all double excitations greater than 0.169631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7985 % Double Excitation Contribution (+/-): 0.2777 % / 1.9238 % ||T1||/||T2|| : 6.6652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | -0.811291 | | 5 6 | 2 1 | 53 | | -0.556284 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | 0.030204 | | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | -0.066447 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | -0.045859 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | 0.058580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029675 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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 0.0662839259 1.8036773748 2 0.6320348205 17.1985423351 3 0.9445259095 25.7018574183 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.208742119104556 @@ 3 2 -198.642991224496541 @@ 3 3 -198.330500135560584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7837 % Double Excitation Contribution : 14.2163 % ||T1||/||T2|| : 2.4565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.922084 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.346853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.185239 Printed all double excitations greater than 0.075409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.5387 % Double Excitation Contribution : 86.4613 % ||T1||/||T2|| : 0.3957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.115181 | | 5 7 | 1 1 | 55 | | 0.336642 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.891582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.073590 Printed all double excitations greater than 0.185969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3943 % Double Excitation Contribution : 6.6057 % ||T1||/||T2|| : 3.7601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.847143 | | 5 7 | 2 1 | 56 | | 0.462284 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.075343 | | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | 0.053630 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.139065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.193281 Printed all double excitations greater than 0.051403 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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 0.0379001884 1.0313165891 2 0.5600448936 15.2395967741 3 0.8974429406 24.4206646632 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.237125856577421 @@ 3 2 -198.714981151429129 @@ 3 3 -198.377583104410832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0648 % Double Excitation Contribution (+/-): 0.1440 % / 2.7912 % ||T1||/||T2|| : 5.7506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.978956 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.146516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197043 Printed all double excitations greater than 0.034265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.0631 % Double Excitation Contribution (+/-): 2.1977 % / 69.7393 % ||T1||/||T2|| : 0.6246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.207778 | | 5 7 | 1 1 | 55 | | 0.461315 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.803655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.105949 Printed all double excitations greater than 0.169631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7985 % Double Excitation Contribution (+/-): 0.2777 % / 1.9238 % ||T1||/||T2|| : 6.6652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.811291 | | 5 7 | 2 1 | 56 | | -0.556284 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | 0.030204 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | -0.066447 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | -0.045859 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | 0.058580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029675 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 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 0.2621397788 7.1331862371 2 0.7519093442 20.4604940551 3 1.0459658751 28.4621792970 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.012886266229344 @@ 4 2 -198.523116700846117 @@ 4 3 -198.229060169943722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0397 % Double Excitation Contribution : 99.9603 % ||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 | 17 | | -0.008952 | | 3 2 | 1 1 | 10 | | -0.008952 | | 6 7 | 1 1 | 37 | | 0.009722 | | 7 6 | 1 1 | 30 | | 0.009722 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.783826 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.607274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.003984 Printed all double excitations greater than 0.199960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2608 % Double Excitation Contribution : 99.7392 % ||T1||/||T2|| : 0.0511 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 | 17 | | -0.029179 | | 3 2 | 1 1 | 10 | | -0.029179 | | 6 7 | 1 1 | 37 | | -0.019990 | | 7 6 | 1 1 | 30 | | -0.019990 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.583012 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.759850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.010213 Printed all double excitations greater than 0.199739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3905 % Double Excitation Contribution : 6.6095 % ||T1||/||T2|| : 3.7590 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 | 17 | | 0.652931 | | 3 2 | 1 1 | 10 | | -0.652929 | | 6 7 | 1 1 | 37 | | 0.199639 | | 7 6 | 1 1 | 30 | | -0.199639 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | 1004 | -0.070976 | | 3 5 1 6 | 1 4 3 1 | 15 55 | 3687 | 0.070976 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.126177 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.126176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.193278 Printed all double excitations greater than 0.051418 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 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 0.2589081467 7.0452490540 2 0.6681880342 18.1823213225 3 1.0135932611 27.5812756606 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.016117898346067 @@ 4 2 -198.606838010832547 @@ 4 3 -198.261432783902620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1528 % Double Excitation Contribution (+/-): 0.0607 % / 99.7865 % ||T1||/||T2|| : 0.0391 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 | 17 | | 0.016570 | | 3 2 | 1 1 | 10 | | -0.016570 | | 6 7 | 1 1 | 37 | | -0.019814 | | 7 6 | 1 1 | 30 | | 0.019814 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.800494 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.583310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.007818 Printed all double excitations greater than 0.199847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7424 % Double Excitation Contribution (+/-): 0.0932 % / 99.1644 % ||T1||/||T2|| : 0.0865 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 | 17 | | 0.049446 | | 3 2 | 1 1 | 10 | | -0.049446 | | 6 7 | 1 1 | 37 | | 0.032724 | | 7 6 | 1 1 | 30 | | -0.032724 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.557376 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.775811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.017233 Printed all double excitations greater than 0.199256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0743 % Double Excitation Contribution (+/-): 0.2624 % / 1.6633 % ||T1||/||T2|| : 7.1365 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 | 17 | | 0.646067 | | 3 2 | 1 1 | 10 | | 0.646067 | | 6 7 | 1 1 | 37 | | 0.267752 | | 7 6 | 1 1 | 30 | | 0.267752 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.042909 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.042909 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.058901 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.058901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198065 Printed all double excitations greater than 0.027754 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4625573657 12.5868261964 2 0.7820768142 21.2813926737 3 0.9385224022 25.5384936770 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.812468679341606 @@ 5 2 -198.492949230782074 @@ 5 3 -198.336503642772840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7516 % Double Excitation Contribution : 7.2484 % ||T1||/||T2|| : 3.5772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.913459 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.101230 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.102306 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.111760 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.111760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.192615 Printed all double excitations greater than 0.053846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5961 % Double Excitation Contribution : 92.4039 % ||T1||/||T2|| : 0.2867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.248998 | | 5 1 | 1 3 | 29 | | 0.109673 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.636951 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.636951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.055122 Printed all double excitations greater than 0.192254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.1365 % Double Excitation Contribution : 32.8635 % ||T1||/||T2|| : 1.4293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.779054 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.446885 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.181270 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.181270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.163874 Printed all double excitations greater than 0.114653 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0618886617 1.6840761507 2 0.2706604656 7.3650459188 3 0.8959194748 24.3792090501 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.213137383350244 @@ 5 2 -199.004365579450024 @@ 5 3 -198.379106570204357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5313 % Double Excitation Contribution (+/-): 0.1007 % / 0.3680 % ||T1||/||T2|| : 14.5726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.990070 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003377 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.008527 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.007086 | | 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.012970 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.005942 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003124 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 1365 | -0.004566 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.007977 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.007977 | | 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003331 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003629 | | 5 1 1 1 | 9 7 1 2 | 9 20 | (-) 1833 | -0.002831 | | 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.008992 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.007334 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.003425 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005024 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005024 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.006916 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004413 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003508 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003508 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010671 | | 5 1 1 1 | 9 7 1 3 | 9 33 | (-) 3081 | 0.002964 | | 5 1 1 1 | 2 7 2 3 | 16 33 | (-) 3088 | 0.002964 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011854 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004158 | | 5 1 1 1 | 6 9 1 3 | 6 35 | (-) 3270 | 0.003332 | | 5 1 1 1 | 13 9 1 3 | 13 35 | (-) 3277 | 0.003332 | | 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003141 | | 6 1 2 1 | 6 9 1 3 | 48 35 | (-) 3312 | 0.002754 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.003706 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003285 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003275 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | 0.002942 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.003924 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004005 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005016 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003162 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003752 | | 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003265 | | 7 1 3 1 | 6 9 1 3 | 55 35 | (-) 3319 | 0.002754 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004092 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007343 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004092 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007343 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | 0.002942 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.003924 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003513 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004005 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005016 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003162 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003752 | | 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003265 | | 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.004053 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.011940 | | 3 1 7 1 | 7 3 1 3 | 96 29 | (-) 2784 | -0.002820 | | 5 2 1 2 | 1 1 3 1 | 29 40 | (-) 3773 | -0.002947 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.006127 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004904 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.006663 | | 1 2 5 2 | 13 4 2 1 | 82 43 | (+) 4114 | 0.003083 | | 1 2 5 2 | 11 5 2 1 | 80 44 | (-) 4208 | -0.002949 | | 2 2 6 2 | 1 3 1 1 | 83 42 | (-) 4019 | -0.002798 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003339 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.006127 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004904 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.006663 | | 1 3 5 3 | 7 3 2 1 | 76 49 | (-) 4684 | -0.002798 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003339 | | 1 3 5 3 | 6 4 2 1 | 75 50 | (+) 4779 | 0.003083 | | 1 3 5 3 | 4 5 2 1 | 73 51 | (-) 4873 | -0.002949 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.005583 | | 7 5 3 5 | 7 2 1 2 | 56 69 | (-) 6584 | -0.002854 | | 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | 0.003556 | | 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | -0.002814 | | 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003550 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.006120 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.008231 | | 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003505 | | 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003245 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.003542 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.004610 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003084 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.003896 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.004124 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.007074 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.006120 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.008231 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.003542 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.004610 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003084 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.003896 | | 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003505 | | 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003245 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.004124 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.007074 | | 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | 0.003228 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003228 | | 2 2 5 1 | 7 2 2 2 | 52 9 | (-) 9716 | 0.002997 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007190 | | 2 2 5 1 | 7 4 2 3 | 52 18 | (-) 10328 | 0.003246 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003192 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003192 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004268 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003801 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.007835 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | 0.003293 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.003854 | | 6 1 1 2 | 2 4 3 1 | 16 25 | (-) 10768 | 0.002741 | | 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003488 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (+) 10594 | -0.002752 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003651 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.004236 | | 6 4 1 3 | 2 2 3 1 | 16 36 | (-) 11516 | -0.002741 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.002810 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.003642 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003384 | | 6 5 1 6 | 2 5 3 1 | 16 56 | (-) 12876 | -0.002800 | | 2 5 5 6 | 7 3 2 1 | 52 54 | (-) 12776 | -0.002870 | | 6 8 1 7 | 2 1 3 1 | 16 66 | (-) 13556 | -0.002800 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003228 | | 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | -0.003228 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003192 | | 4 3 6 1 | 3 2 1 2 | 55 9 | (-) 14343 | 0.002997 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007190 | | 4 3 6 1 | 3 4 1 3 | 55 18 | (-) 14955 | 0.003246 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003192 | | 7 4 1 2 | 2 1 3 1 | 16 22 | (-) 15188 | -0.002741 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004268 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003801 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.007835 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | 0.003293 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.003854 | | 7 1 1 3 | 2 4 3 1 | 16 28 | (-) 15596 | -0.002741 | | 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003488 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (+) 15422 | -0.002752 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003651 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.004236 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.002810 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.003642 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003384 | | 7 8 1 6 | 2 2 3 1 | 16 53 | (-) 17296 | -0.002800 | | 7 5 1 7 | 2 5 3 1 | 16 59 | (-) 17704 | 0.002800 | | 4 5 6 7 | 3 3 1 1 | 55 57 | (-) 17607 | -0.002870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199531 Printed all double excitations greater than 0.002738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2500 % Double Excitation Contribution (+/-): 0.0592 % / 99.6907 % ||T1||/||T2|| : 0.0501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.022374 | | 3 7 | 1 1 | 90 | | 0.022374 | | 5 1 | 1 2 | 15 | | 0.011260 | | 5 1 | 1 3 | 29 | | 0.025693 | | 6 2 | 1 1 | 43 | | -0.015864 | | 7 3 | 1 1 | 50 | | -0.015864 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.700512 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.700512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.010001 Printed all double excitations greater than 0.199750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2189 % Double Excitation Contribution (+/-): 0.1577 % / 3.6234 % ||T1||/||T2|| : 5.0445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | -0.922386 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | -0.148207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9342 Printed all single excitations greater than 0.196182 Printed all double excitations greater than 0.038890 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1038596212 2.8261640566 2 0.5926555851 16.1269788307 3 0.8951073350 24.3571096016 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.171166423803527 @@ 6 2 -198.682370459896703 @@ 6 3 -198.379918710019354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1215 % Double Excitation Contribution : 19.8785 % ||T1||/||T2|| : 2.0076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.891336 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.419665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.179021 Printed all double excitations greater than 0.089171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.6490 % Double Excitation Contribution : 80.3510 % ||T1||/||T2|| : 0.4945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | -0.118925 | | 5 2 | 1 1 | 22 | | 0.416992 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.857042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.088654 Printed all double excitations greater than 0.179277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0953 % Double Excitation Contribution : 6.9047 % ||T1||/||T2|| : 3.6719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.944860 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.155732 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | 0.060823 | | 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.068466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.192972 Printed all double excitations greater than 0.052553 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0904056951 2.4600641051 2 0.5119404631 13.9306086327 3 0.8653203903 23.5465656057 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.184620349874990 @@ 6 2 -198.763085581959672 @@ 6 3 -198.409705654691152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8153 % Double Excitation Contribution (+/-): 0.1186 % / 4.0660 % ||T1||/||T2|| : 4.7850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.973102 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.185760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.195771 Printed all double excitations greater than 0.040913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.8133 % Double Excitation Contribution (+/-): 1.5813 % / 59.6055 % ||T1||/||T2|| : 0.7965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | -0.210302 | | 5 2 | 1 1 | 22 | | 0.566369 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.739849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.124601 Printed all double excitations greater than 0.156444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8989 % Double Excitation Contribution (+/-): 0.3896 % / 1.7114 % ||T1||/||T2|| : 6.8260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.942509 | | 5 2 | 2 1 | 23 | | 0.282228 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.073135 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.033175 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.043104 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.047102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197888 Printed all double excitations greater than 0.028990 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1038596212 2.8261640566 2 0.5926555851 16.1269788307 3 0.8951073350 24.3571096016 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.171166423803527 @@ 7 2 -198.682370459896703 @@ 7 3 -198.379918710019382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1215 % Double Excitation Contribution : 19.8785 % ||T1||/||T2|| : 2.0076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.891336 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.419665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.179021 Printed all double excitations greater than 0.089171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.6490 % Double Excitation Contribution : 80.3510 % ||T1||/||T2|| : 0.4945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | -0.118925 | | 5 3 | 1 1 | 25 | | 0.416992 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.857042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.088654 Printed all double excitations greater than 0.179277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0953 % Double Excitation Contribution : 6.9047 % ||T1||/||T2|| : 3.6719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.944860 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.155732 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | 0.060823 | | 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.068466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.192972 Printed all double excitations greater than 0.052553 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0904056951 2.4600641051 2 0.5119404631 13.9306086327 3 0.8653203903 23.5465656057 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.184620349874990 @@ 7 2 -198.763085581959700 @@ 7 3 -198.409705654691152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8153 % Double Excitation Contribution (+/-): 0.1186 % / 4.0660 % ||T1||/||T2|| : 4.7850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.973102 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.185760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.195771 Printed all double excitations greater than 0.040913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.8133 % Double Excitation Contribution (+/-): 1.5813 % / 59.6055 % ||T1||/||T2|| : 0.7965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | -0.210302 | | 5 3 | 1 1 | 25 | | 0.566369 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.739849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.124601 Printed all double excitations greater than 0.156444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8989 % Double Excitation Contribution (+/-): 0.3896 % / 1.7114 % ||T1||/||T2|| : 6.8260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.942509 | | 5 3 | 2 1 | 26 | | 0.282228 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.073135 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.033175 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.043104 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.047102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197888 Printed all double excitations greater than 0.028990 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2681401944 7.2964658529 2 0.7435018398 20.2317142235 3 1.0003881281 27.2219457120 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.006885850575856 @@ 8 2 -198.531524205214765 @@ 8 3 -198.274637916942339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0430 % Double Excitation Contribution : 99.9570 % ||T1||/||T2|| : 0.0207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.011273 | | 3 6 | 1 1 | 30 | | 0.011273 | | 6 3 | 1 1 | 17 | | 0.007983 | | 7 2 | 1 1 | 10 | | -0.007983 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.701462 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.701462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.004146 Printed all double excitations greater than 0.199957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2885 % Double Excitation Contribution : 99.7115 % ||T1||/||T2|| : 0.0538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.031891 | | 3 6 | 1 1 | 30 | | -0.031891 | | 6 3 | 1 1 | 17 | | -0.019302 | | 7 2 | 1 1 | 10 | | -0.019302 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.676810 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.676810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.010743 Printed all double excitations greater than 0.199711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2817 % Double Excitation Contribution : 5.7183 % ||T1||/||T2|| : 4.0605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.675125 | | 3 6 | 1 1 | 30 | | -0.675122 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.114902 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.114903 | | 6 4 1 2 | 1 1 3 1 | 15 22 | 5571 | -0.052154 | | 7 1 1 2 | 1 4 3 1 | 15 25 | 10399 | 0.052154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194198 Printed all double excitations greater than 0.047826 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2696489682 7.3375216745 2 0.6576800947 17.8963857454 3 0.9735817454 26.4925069346 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.005377076847481 @@ 8 2 -198.617345950264252 @@ 8 3 -198.301444299583892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1699 % Double Excitation Contribution (+/-): 0.0594 % / 99.7707 % ||T1||/||T2|| : 0.0413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.022356 | | 3 6 | 1 1 | 30 | | -0.022356 | | 6 3 | 1 1 | 17 | | 0.015832 | | 7 2 | 1 1 | 10 | | 0.015832 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.700828 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.700828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.008244 Printed all double excitations greater than 0.199830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7637 % Double Excitation Contribution (+/-): 0.0948 % / 99.1414 % ||T1||/||T2|| : 0.0877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.050424 | | 3 6 | 1 1 | 30 | | 0.050424 | | 6 3 | 1 1 | 17 | | -0.032870 | | 7 2 | 1 1 | 10 | | 0.032870 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.674923 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.674923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.017478 Printed all double excitations greater than 0.199235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2575 % Double Excitation Contribution (+/-): 0.3247 % / 1.4178 % ||T1||/||T2|| : 7.5092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.678435 | | 3 6 | 1 1 | 30 | | 0.678435 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.056052 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.056052 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.030679 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (-) 5571 | 0.030478 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.030679 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (-) 10399 | 0.030478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198250 Printed all double excitations greater than 0.026401 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster RSTAR energy : -199.2750260450108613 Iter. 1: Coupled cluster CC3 energy : -199.3042598199391193 Iter. 2: Coupled cluster CC3 energy : -199.3007738774085453 Iter. 3: Coupled cluster CC3 energy : -199.3051308831610982 Iter. 4: Coupled cluster CC3 energy : -199.3055534094758627 Iter. 5: Coupled cluster CC3 energy : -199.3054667416883774 Iter. 6: Coupled cluster CC3 energy : -199.3055351708058254 Iter. 7: Coupled cluster CC3 energy : -199.3055059638395505 Iter. 8: Coupled cluster CC3 energy : -199.3055086750223381 Iter. 9: Coupled cluster CC3 energy : -199.3055120097659199 Iter. 10: Coupled cluster CC3 energy : -199.3055107387749842 Iter. 11: Coupled cluster CC3 energy : -199.3055124568064400 Iter. 12: Coupled cluster CC3 energy : -199.3055125662560556 Iter. 13: Coupled cluster CC3 energy : -199.3055129021923904 Iter. 14: Coupled cluster CC3 energy : -199.3055122606479586 Iter. 15: Coupled cluster CC3 energy : -199.3055124390804451 Iter. 16: Coupled cluster CC3 energy : -199.3055125631334761 Iter. 17: Coupled cluster CC3 energy : -199.3055126174315888 Iter. 18: Coupled cluster CC3 energy : -199.3055126147590386 CC3 energy converged to within 0.10D-07 is -199.305512614759 Final 2-norm of the CC vector function: 9.11322734D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6740565528 Total RSTAR energy: -199.2750260450 Total CC3 energy: -199.3055126148 +--------------------------------------------+ ! 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: 20587 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= 0.626836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1241380317 3.3779676761 2 0.1281144739 3.4861721733 3 0.5050712757 13.7436885361 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.181374583044402 @@ 1 2 -199.177398140816024 @@ 1 3 -198.800441339073814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0477 % Double Excitation Contribution : 99.9523 % ||T1||/||T2|| : 0.0218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.009087 | | 3 3 | 1 1 | 47 | | 0.009087 | | 6 6 | 1 1 | 82 | | 0.010599 | | 6 6 | 4 1 | 85 | | -0.004445 | | 7 7 | 1 1 | 89 | | -0.010599 | | 7 7 | 4 1 | 92 | | 0.004445 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.564546 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.564546 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.406505 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.406505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.004366 Printed all double excitations greater than 0.199952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0636 % Double Excitation Contribution : 99.9364 % ||T1||/||T2|| : 0.0252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.009295 | | 3 3 | 1 1 | 47 | | 0.009295 | | 5 5 | 1 2 | 68 | | 0.011613 | | 6 6 | 1 1 | 82 | | -0.010823 | | 7 7 | 1 1 | 89 | | -0.010823 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.551596 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.551596 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.423466 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.423466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.005045 Printed all double excitations greater than 0.199936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.2790 % Double Excitation Contribution : 92.7210 % ||T1||/||T2|| : 0.2802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.131141 | | 1 1 | 3 3 | 29 | | -0.074576 | | 5 5 | 1 2 | 68 | | -0.212406 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.201204 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.201204 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.778927 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.291992 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.291992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.053959 Printed all double excitations greater than 0.192584 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= 0.505071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127485 3.469031 2 0.131374 3.574862 3 0.509709 13.869895 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= 0.509709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127360 3.465645 2 0.131254 3.571603 3 0.509540 13.865279 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= 0.509540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127365 3.465767 2 0.131258 3.571722 3 0.509545 13.865421 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.795967744122606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0485 % Double Excitation Contribution : 99.9515 % ||T1||/||T2|| : 0.0220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.009197 | | 3 3 | 1 1 | 47 | | 0.009197 | | 6 6 | 1 1 | 82 | | 0.010696 | | 6 6 | 4 1 | 85 | | -0.004444 | | 7 7 | 1 1 | 89 | | -0.010696 | | 7 7 | 4 1 | 92 | | 0.004444 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.563627 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.563627 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.407691 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.407691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.004404 Printed all double excitations greater than 0.199952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0645 % Double Excitation Contribution : 99.9355 % ||T1||/||T2|| : 0.0254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.009409 | | 3 3 | 1 1 | 47 | | 0.009409 | | 5 5 | 1 2 | 68 | | 0.011629 | | 6 6 | 1 1 | 82 | | -0.010920 | | 7 7 | 1 1 | 89 | | -0.010920 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.551091 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.551091 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.424051 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.424051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.005080 Printed all double excitations greater than 0.199935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4753 % Double Excitation Contribution : 92.5247 % ||T1||/||T2|| : 0.2842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.133665 | | 1 1 | 3 3 | 29 | | -0.075715 | | 5 5 | 1 2 | 68 | | -0.214832 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.194569 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.194569 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.787575 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.282919 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.282919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.054682 Printed all double excitations greater than 0.192380 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= 0.131258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136717 3.720272 2 0.140398 3.820426 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= 0.140398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136508 3.714574 2 0.140194 3.814862 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= 0.140194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136513 3.714700 2 0.140198 3.814986 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -199.165314457359301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0507 % Double Excitation Contribution : 99.9493 % ||T1||/||T2|| : 0.0225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.009484 | | 3 3 | 1 1 | 47 | | 0.009484 | | 6 6 | 1 1 | 82 | | 0.010956 | | 7 7 | 1 1 | 89 | | -0.010956 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.561359 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.561359 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.410585 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.410585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.004503 Printed all double excitations greater than 0.199949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0669 % Double Excitation Contribution : 99.9331 % ||T1||/||T2|| : 0.0259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.009699 | | 3 3 | 1 1 | 47 | | 0.009699 | | 5 5 | 1 2 | 68 | | 0.011710 | | 6 6 | 1 1 | 82 | | -0.011159 | | 7 7 | 1 1 | 89 | | -0.011159 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.549819 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.549819 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.425514 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.425514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.005172 Printed all double excitations greater than 0.199933 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136596 3.716969 Converged root to diff. -0.000083 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.168916516097937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0507 % Double Excitation Contribution : 99.9493 % ||T1||/||T2|| : 0.0225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.009484 | | 3 3 | 1 1 | 47 | | 0.009484 | | 6 6 | 1 1 | 82 | | 0.010956 | | 7 7 | 1 1 | 89 | | -0.010956 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.561359 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.561359 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.410585 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.410585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.004503 Printed all double excitations greater than 0.199949 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 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= 1.007393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8092056620 22.0196061733 2 0.9593677704 26.1057249978 3 0.9779113976 26.6103227621 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.496306952767981 @@ 1 2 -198.346144844402176 @@ 1 3 -198.327601217206450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4878 % Double Excitation Contribution (+/-): 0.1927 % / 4.3195 % ||T1||/||T2|| : 4.6002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.959367 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.163129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195436 Printed all double excitations greater than 0.042484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2764 % Double Excitation Contribution (+/-): 0.4720 % / 3.2516 % ||T1||/||T2|| : 5.0849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.595469 | | 3 3 | 1 1 | 47 | | 0.595470 | | 6 6 | 1 1 | 82 | | 0.310996 | | 7 7 | 1 1 | 89 | | 0.310996 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.085780 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.085780 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.059398 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.059398 | | 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | 0.044634 | | 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | 0.044634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.196241 Printed all double excitations greater than 0.038593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2742 % Double Excitation Contribution (+/-): 32.5740 % / 62.1518 % ||T1||/||T2|| : 0.2360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.217851 | | 5 5 | 1 2 | 68 | | 0.064152 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 52 22 | (+) 5908 | -0.397133 | | 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.352033 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (+) 8416 | -0.397136 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.352035 | | 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.387023 | | 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.387025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.045931 Printed all double excitations greater than 0.194654 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= 0.977911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.809376 22.024254 2 0.959440 26.107702 3 0.978942 26.638360 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= 0.978942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.809375 22.024210 2 0.959442 26.107737 3 0.978907 26.637420 Converged root to diff. 0.000035 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.326605408272741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5014 % Double Excitation Contribution (+/-): 0.1923 % / 4.3063 % ||T1||/||T2|| : 4.6075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.959399 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.162870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195450 Printed all double excitations greater than 0.042420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3085 % Double Excitation Contribution (+/-): 0.4699 % / 3.2216 % ||T1||/||T2|| : 5.1078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.595629 | | 3 3 | 1 1 | 47 | | 0.595629 | | 6 6 | 1 1 | 82 | | 0.311080 | | 7 7 | 1 1 | 89 | | 0.311080 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.085277 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.085277 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.059254 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.059254 | | 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | 0.044433 | | 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | 0.044433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.196274 Printed all double excitations greater than 0.038427 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5193 % Double Excitation Contribution (+/-): 32.4055 % / 62.0752 % ||T1||/||T2|| : 0.2417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.223698 | | 5 5 | 1 2 | 68 | | 0.062786 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 52 22 | (+) 5908 | -0.396079 | | 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.351687 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (+) 8416 | -0.396081 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.351689 | | 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.387013 | | 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.387015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.046987 Printed all double excitations greater than 0.194402 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= 0.959442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.809480 22.027061 2 0.959488 26.109001 Converged root to diff. -0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.346024435686047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5095 % Double Excitation Contribution (+/-): 0.1920 % / 4.2985 % ||T1||/||T2|| : 4.6119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.959425 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.162710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195458 Printed all double excitations greater than 0.042382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3288 % Double Excitation Contribution (+/-): 0.4678 % / 3.2034 % ||T1||/||T2|| : 5.1224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.595729 | | 3 3 | 1 1 | 47 | | 0.595729 | | 6 6 | 1 1 | 82 | | 0.311131 | | 7 7 | 1 1 | 89 | | 0.311131 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.084974 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.084974 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.059159 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.059159 | | 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | 0.044308 | | 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | 0.044308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.196294 Printed all double excitations greater than 0.038321 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.809480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.810304 22.049490 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.810304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.810303 22.049459 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.495209898892909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5758 % Double Excitation Contribution (+/-): 0.1898 % / 4.2344 % ||T1||/||T2|| : 4.6479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.959592 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.161361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195526 Printed all double excitations greater than 0.042067 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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= 0.944526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0540636626 1.4711470935 2 0.4957346549 13.4896261616 3 0.9326518691 25.3787483436 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.251448952206914 @@ 2 2 -198.809777959824032 @@ 2 3 -198.372860745682402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9887 % Double Excitation Contribution : 23.0113 % ||T1||/||T2|| : 1.8291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.873556 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.454173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.175486 Printed all double excitations greater than 0.095940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.0323 % Double Excitation Contribution : 80.9677 % ||T1||/||T2|| : 0.4848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | -0.092580 | | 5 6 | 1 1 | 52 | | 0.420053 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.867042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.087252 Printed all double excitations greater than 0.179964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.8482 % Double Excitation Contribution : 32.1518 % ||T1||/||T2|| : 1.4527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.781546 | | 5 6 | 2 1 | 53 | | 0.247361 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.348018 | | 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.145336 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | 0.290751 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.226090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.164740 Printed all double excitations greater than 0.113405 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= 0.932652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054148 1.473442 2 0.496204 13.502390 3 0.932763 25.381777 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= 0.932763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054147 1.473420 2 0.496199 13.502267 3 0.932763 25.381759 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.372750113570731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0202 % Double Excitation Contribution : 22.9798 % ||T1||/||T2|| : 1.8308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.873736 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.453834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.175522 Printed all double excitations greater than 0.095874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.0189 % Double Excitation Contribution : 80.9811 % ||T1||/||T2|| : 0.4846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | -0.092662 | | 5 6 | 1 1 | 52 | | 0.419863 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.867066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.087221 Printed all double excitations greater than 0.179979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.2189 % Double Excitation Contribution : 31.7811 % ||T1||/||T2|| : 1.4651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.783356 | | 5 6 | 2 1 | 53 | | 0.249219 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.344849 | | 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.145393 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | 0.288299 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.225868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.165189 Printed all double excitations greater than 0.112749 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= 0.496199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056951 1.549727 2 0.511036 13.905997 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= 0.511036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056864 1.547335 2 0.510596 13.894030 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= 0.510596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056866 1.547404 2 0.510610 13.894396 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.794902956218550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.9761 % Double Excitation Contribution : 22.0239 % ||T1||/||T2|| : 1.8816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.879171 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.443462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.176608 Printed all double excitations greater than 0.093859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.5810 % Double Excitation Contribution : 81.4190 % ||T1||/||T2|| : 0.4777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | -0.095254 | | 5 6 | 1 1 | 52 | | 0.413618 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.868060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.086211 Printed all double excitations greater than 0.180465 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.056866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.059305 1.613773 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.059305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.059293 1.613453 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.246219289107927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.7434 % Double Excitation Contribution : 21.2566 % ||T1||/||T2|| : 1.9247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.883508 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.434955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.177475 Printed all double excitations greater than 0.092210 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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= 0.897443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0339229462 0.9230903231 2 0.4164361938 11.3318052688 3 0.8867883714 24.1307390881 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.271589668538269 @@ 2 2 -198.889076420945173 @@ 2 3 -198.418724243321094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0099 % Double Excitation Contribution (+/-): 0.1359 % / 4.8542 % ||T1||/||T2|| : 4.3635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.968690 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.202689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.194946 Printed all double excitations greater than 0.044677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.3634 % Double Excitation Contribution (+/-): 2.0175 % / 61.6191 % ||T1||/||T2|| : 0.7559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | -0.158326 | | 5 6 | 1 1 | 52 | | 0.569095 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.760886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.120604 Printed all double excitations greater than 0.159545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3167 % Double Excitation Contribution (+/-): 0.3351 % / 5.3482 % ||T1||/||T2|| : 4.0737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | -0.805247 | | 5 6 | 2 1 | 53 | | -0.533808 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | -0.081086 | | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | -0.135986 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | -0.081390 | | 1 5 6 1 | 7 2 1 3 | 59 30 | (-) 11415 | 0.059805 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | 0.080187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.194234 Printed all double excitations greater than 0.047680 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= 0.886788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.033977 0.924561 2 0.416877 11.343802 3 0.886843 24.132227 Converged root to diff. -0.000055 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.418669557828935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0174 % Double Excitation Contribution (+/-): 0.1359 % / 4.8467 % ||T1||/||T2|| : 4.3669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.968729 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.202513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.194954 Printed all double excitations greater than 0.044644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.3511 % Double Excitation Contribution (+/-): 2.0187 % / 61.6302 % ||T1||/||T2|| : 0.7557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | -0.158491 | | 5 6 | 1 1 | 52 | | 0.568921 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.760915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.120584 Printed all double excitations greater than 0.159561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3397 % Double Excitation Contribution (+/-): 0.3346 % / 5.3257 % ||T1||/||T2|| : 4.0825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | -0.805371 | | 5 6 | 2 1 | 53 | | -0.533833 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | -0.080763 | | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | -0.135615 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | -0.081228 | | 1 5 6 1 | 7 2 1 3 | 59 30 | (-) 11415 | 0.059661 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | 0.080092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.194257 Printed all double excitations greater than 0.047583 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= 0.416877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036146 0.983571 2 0.433500 11.796122 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= 0.433500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036078 0.981723 2 0.432990 11.782253 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= 0.432990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036079 0.981757 2 0.433005 11.782660 Converged root to diff. -0.000015 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.872507807277856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2797 % Double Excitation Contribution (+/-): 0.1361 % / 4.5841 % ||T1||/||T2|| : 4.4928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.970090 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.196296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.195223 Printed all double excitations greater than 0.043452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.8336 % Double Excitation Contribution (+/-): 2.0489 % / 62.1175 % ||T1||/||T2|| : 0.7473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | -0.164403 | | 5 6 | 1 1 | 52 | | 0.561769 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.762545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.119722 Printed all double excitations greater than 0.160208 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.036079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.037648 1.024460 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.037648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.037647 1.024439 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.267865177376081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4477 % Double Excitation Contribution (+/-): 0.1363 % / 4.4160 % ||T1||/||T2|| : 4.5790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.970960 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.192212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.195395 Printed all double excitations greater than 0.042672 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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= 0.944526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0540636626 1.4711470935 2 0.4957346549 13.4896261616 3 0.9326518691 25.3787483436 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.251448952206914 @@ 3 2 -198.809777959824032 @@ 3 3 -198.372860745682402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9887 % Double Excitation Contribution : 23.0113 % ||T1||/||T2|| : 1.8291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.873556 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.454173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.175486 Printed all double excitations greater than 0.095940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.0323 % Double Excitation Contribution : 80.9677 % ||T1||/||T2|| : 0.4848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.092580 | | 5 7 | 1 1 | 55 | | 0.420053 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.867042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.087252 Printed all double excitations greater than 0.179964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.8482 % Double Excitation Contribution : 32.1518 % ||T1||/||T2|| : 1.4527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.781546 | | 5 7 | 2 1 | 56 | | 0.247361 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.348018 | | 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.145336 | | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | 0.290751 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.226090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.164740 Printed all double excitations greater than 0.113405 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= 0.932652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054148 1.473442 2 0.496204 13.502390 3 0.932763 25.381777 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= 0.932763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054147 1.473420 2 0.496199 13.502267 3 0.932763 25.381759 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.372750113570731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0202 % Double Excitation Contribution : 22.9798 % ||T1||/||T2|| : 1.8308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.873736 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.453834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.175522 Printed all double excitations greater than 0.095874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.0189 % Double Excitation Contribution : 80.9811 % ||T1||/||T2|| : 0.4846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.092662 | | 5 7 | 1 1 | 55 | | 0.419863 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.867066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.087221 Printed all double excitations greater than 0.179979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.2189 % Double Excitation Contribution : 31.7811 % ||T1||/||T2|| : 1.4651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.783356 | | 5 7 | 2 1 | 56 | | 0.249219 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.344849 | | 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.145393 | | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | 0.288299 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.225868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.165189 Printed all double excitations greater than 0.112749 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= 0.496199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056951 1.549727 2 0.511036 13.905997 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= 0.511036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056864 1.547335 2 0.510596 13.894030 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= 0.510596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056866 1.547404 2 0.510610 13.894396 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.794902956218550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.9761 % Double Excitation Contribution : 22.0239 % ||T1||/||T2|| : 1.8816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.879171 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.443462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.176608 Printed all double excitations greater than 0.093859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.5810 % Double Excitation Contribution : 81.4190 % ||T1||/||T2|| : 0.4777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.095254 | | 5 7 | 1 1 | 55 | | 0.413618 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.868060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.086211 Printed all double excitations greater than 0.180465 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.056866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.059305 1.613773 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.059305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.059293 1.613453 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.246219289107927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.7434 % Double Excitation Contribution : 21.2566 % ||T1||/||T2|| : 1.9247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.883508 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.434955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.177475 Printed all double excitations greater than 0.092210 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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= 0.897443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0339229462 0.9230903231 2 0.4164361938 11.3318052688 3 0.8867883714 24.1307390881 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.271589668538240 @@ 3 2 -198.889076420945173 @@ 3 3 -198.418724243321094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0099 % Double Excitation Contribution (+/-): 0.1359 % / 4.8542 % ||T1||/||T2|| : 4.3635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.968690 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.202689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.194946 Printed all double excitations greater than 0.044677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.3634 % Double Excitation Contribution (+/-): 2.0175 % / 61.6191 % ||T1||/||T2|| : 0.7559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.158326 | | 5 7 | 1 1 | 55 | | 0.569095 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.760886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.120604 Printed all double excitations greater than 0.159545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3167 % Double Excitation Contribution (+/-): 0.3351 % / 5.3482 % ||T1||/||T2|| : 4.0737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.805247 | | 5 7 | 2 1 | 56 | | -0.533808 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | -0.081086 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | -0.135986 | | 7 5 1 1 | 7 7 1 3 | 7 35 | (-) 11703 | 0.059805 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | -0.081390 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | 0.080187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.194234 Printed all double excitations greater than 0.047680 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= 0.886788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.033977 0.924561 2 0.416877 11.343802 3 0.886843 24.132227 Converged root to diff. -0.000055 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.418669557828935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0174 % Double Excitation Contribution (+/-): 0.1359 % / 4.8467 % ||T1||/||T2|| : 4.3669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.968729 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.202513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.194954 Printed all double excitations greater than 0.044644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.3511 % Double Excitation Contribution (+/-): 2.0187 % / 61.6302 % ||T1||/||T2|| : 0.7557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.158491 | | 5 7 | 1 1 | 55 | | 0.568921 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.760915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.120584 Printed all double excitations greater than 0.159561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3397 % Double Excitation Contribution (+/-): 0.3346 % / 5.3257 % ||T1||/||T2|| : 4.0825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.805371 | | 5 7 | 2 1 | 56 | | -0.533833 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | -0.080763 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | -0.135615 | | 7 5 1 1 | 7 7 1 3 | 7 35 | (-) 11703 | 0.059661 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | -0.081228 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | 0.080092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.194257 Printed all double excitations greater than 0.047583 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= 0.416877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036146 0.983571 2 0.433500 11.796122 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= 0.433500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036078 0.981723 2 0.432990 11.782253 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= 0.432990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036079 0.981757 2 0.433005 11.782660 Converged root to diff. -0.000015 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.872507807277856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2797 % Double Excitation Contribution (+/-): 0.1361 % / 4.5841 % ||T1||/||T2|| : 4.4928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.970090 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.196296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.195223 Printed all double excitations greater than 0.043452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.8336 % Double Excitation Contribution (+/-): 2.0489 % / 62.1175 % ||T1||/||T2|| : 0.7473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.164403 | | 5 7 | 1 1 | 55 | | 0.561769 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.762545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.119722 Printed all double excitations greater than 0.160208 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.036079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.037648 1.024460 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.037648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.037647 1.024439 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.267865177376081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4477 % Double Excitation Contribution (+/-): 0.1363 % / 4.4160 % ||T1||/||T2|| : 4.5790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.970960 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.192212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.195395 Printed all double excitations greater than 0.042672 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 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= 1.045966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1109563786 3.0192766493 2 0.4786966721 13.0259990646 3 0.9865252155 26.8447166723 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.194556236136179 @@ 4 2 -198.826815942656197 @@ 4 3 -198.318987399240939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0224 % Double Excitation Contribution : 99.9776 % ||T1||/||T2|| : 0.0150 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 | 17 | | -0.006137 | | 3 2 | 1 1 | 10 | | -0.006137 | | 6 7 | 1 1 | 37 | | 0.007241 | | 6 7 | 4 1 | 40 | | -0.003177 | | 7 6 | 1 1 | 30 | | 0.007241 | | 7 6 | 4 1 | 33 | | -0.003177 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.810785 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.570853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.002994 Printed all double excitations greater than 0.199978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0427 % Double Excitation Contribution : 99.9573 % ||T1||/||T2|| : 0.0207 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 | 17 | | -0.011336 | | 3 2 | 1 1 | 10 | | -0.011336 | | 6 7 | 1 1 | 37 | | -0.007139 | | 7 6 | 1 1 | 30 | | -0.007139 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.564609 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.803108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.004130 Printed all double excitations greater than 0.199957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1757 % Double Excitation Contribution : 99.8243 % ||T1||/||T2|| : 0.0420 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 | 17 | | -0.027673 | | 3 2 | 1 1 | 10 | | 0.027673 | | 6 7 | 1 1 | 37 | | -0.009575 | | 7 6 | 1 1 | 30 | | 0.009576 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | -0.476925 | | 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | 0.476925 | | 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | -0.500305 | | 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | 0.500305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.008384 Printed all double excitations greater than 0.199824 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= 0.986525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113009 3.075125 2 0.484639 13.187709 3 0.988596 26.901076 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= 0.988596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112938 3.073211 2 0.484438 13.182227 3 0.988525 26.899144 Converged root to diff. 0.000071 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.316987242548635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0227 % Double Excitation Contribution : 99.9773 % ||T1||/||T2|| : 0.0151 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 | 17 | | -0.006184 | | 3 2 | 1 1 | 10 | | -0.006184 | | 6 7 | 1 1 | 37 | | 0.007291 | | 6 7 | 4 1 | 40 | | -0.003175 | | 7 6 | 1 1 | 30 | | 0.007291 | | 7 6 | 4 1 | 33 | | -0.003175 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.809720 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.572317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.003012 Printed all double excitations greater than 0.199977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0447 % Double Excitation Contribution : 99.9553 % ||T1||/||T2|| : 0.0211 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 | 17 | | -0.011631 | | 3 2 | 1 1 | 10 | | -0.011631 | | 6 7 | 1 1 | 37 | | -0.007362 | | 7 6 | 1 1 | 30 | | -0.007362 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.565695 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.801718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.004229 Printed all double excitations greater than 0.199955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1916 % Double Excitation Contribution : 99.8084 % ||T1||/||T2|| : 0.0438 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 | 17 | | -0.028918 | | 3 2 | 1 1 | 10 | | 0.028918 | | 6 7 | 1 1 | 37 | | -0.010030 | | 7 6 | 1 1 | 30 | | 0.010030 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | -0.477298 | | 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | 0.477298 | | 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | -0.499794 | | 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | 0.499794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.008754 Printed all double excitations greater than 0.199808 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= 0.484438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128033 3.483947 2 0.524615 14.275495 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= 0.524615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126959 3.454735 2 0.521946 14.202873 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= 0.521946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127031 3.456693 2 0.522126 14.207763 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= 0.522126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127026 3.456561 2 0.522114 14.207431 Converged root to diff. 0.000012 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.783399104801759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0246 % Double Excitation Contribution : 99.9754 % ||T1||/||T2|| : 0.0157 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 | 17 | | -0.006548 | | 3 2 | 1 1 | 10 | | -0.006548 | | 6 7 | 1 1 | 37 | | 0.007615 | | 6 7 | 4 1 | 40 | | -0.003167 | | 7 6 | 1 1 | 30 | | 0.007615 | | 7 6 | 4 1 | 33 | | -0.003167 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.803413 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.580834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.003136 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0594 % Double Excitation Contribution : 99.9406 % ||T1||/||T2|| : 0.0244 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 | 17 | | -0.013542 | | 3 2 | 1 1 | 10 | | -0.013542 | | 6 7 | 1 1 | 37 | | -0.008809 | | 7 6 | 1 1 | 30 | | -0.008809 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.571676 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.793232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.004875 Printed all double excitations greater than 0.199941 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.127026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136814 3.722891 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136590 3.716801 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136595 3.716941 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.168917546308649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0258 % Double Excitation Contribution : 99.9742 % ||T1||/||T2|| : 0.0160 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 | 17 | | -0.006760 | | 3 2 | 1 1 | 10 | | -0.006760 | | 6 7 | 1 1 | 37 | | 0.007809 | | 7 6 | 1 1 | 30 | | 0.007809 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.800085 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.585243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.003209 Printed all double excitations greater than 0.199974 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 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= 1.013593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1055151361 2.8712129083 2 0.3932424232 10.7006706661 3 0.9760978771 26.5609743601 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.199997478663278 @@ 4 2 -198.912270191532144 @@ 4 3 -198.329414737666269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0866 % Double Excitation Contribution (+/-): 0.0632 % / 99.8502 % ||T1||/||T2|| : 0.0294 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 | 17 | | 0.011205 | | 3 2 | 1 1 | 10 | | -0.011205 | | 6 7 | 1 1 | 37 | | -0.014785 | | 6 7 | 4 1 | 40 | | 0.006599 | | 7 6 | 1 1 | 30 | | 0.014785 | | 7 6 | 4 1 | 33 | | -0.006599 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.846160 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.515352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.005887 Printed all double excitations greater than 0.199913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1356 % Double Excitation Contribution (+/-): 0.0824 % / 99.7820 % ||T1||/||T2|| : 0.0368 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 | 17 | | 0.020838 | | 3 2 | 1 1 | 10 | | -0.020838 | | 6 7 | 1 1 | 37 | | 0.010931 | | 7 6 | 1 1 | 30 | | -0.010931 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.508801 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.839434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.007365 Printed all double excitations greater than 0.199864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0638 % Double Excitation Contribution (+/-): 34.5876 % / 65.3486 % ||T1||/||T2|| : 0.0253 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 | 17 | | -0.015256 | | 2 3 | 2 1 | 18 | | 0.007133 | | 3 2 | 1 1 | 10 | | -0.015253 | | 3 2 | 2 1 | 11 | | 0.007133 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 52 25 | (+) 1684 | -0.409263 | | 8 1 6 2 | 1 4 1 1 | 52 25 | (-) 1684 | -0.362169 | | 4 5 2 6 | 1 4 1 1 | 22 55 | (+) 3694 | -0.409263 | | 4 5 2 6 | 1 4 1 1 | 22 55 | (-) 3694 | 0.362181 | | 4 5 6 2 | 1 4 1 1 | 53 25 | (-) 10394 | -0.393371 | | 8 1 2 6 | 1 4 1 1 | 22 56 | (-) 12471 | 0.393358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.005050 Printed all double excitations greater than 0.199936 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= 0.976098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106898 2.908849 2 0.397043 10.804093 3 0.977427 26.597133 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= 0.977427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106850 2.907531 2 0.396910 10.800471 3 0.977380 26.595866 Converged root to diff. 0.000047 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.328132506757271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0873 % Double Excitation Contribution (+/-): 0.0631 % / 99.8496 % ||T1||/||T2|| : 0.0296 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 | 17 | | 0.011269 | | 3 2 | 1 1 | 10 | | -0.011269 | | 6 7 | 1 1 | 37 | | -0.014854 | | 6 7 | 4 1 | 40 | | 0.006593 | | 7 6 | 1 1 | 30 | | 0.014854 | | 7 6 | 4 1 | 33 | | -0.006593 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.844962 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.517276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.005910 Printed all double excitations greater than 0.199913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1396 % Double Excitation Contribution (+/-): 0.0824 % / 99.7779 % ||T1||/||T2|| : 0.0374 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 | 17 | | 0.021161 | | 3 2 | 1 1 | 10 | | -0.021161 | | 6 7 | 1 1 | 37 | | 0.011198 | | 7 6 | 1 1 | 30 | | -0.011198 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.510475 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.838016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.007473 Printed all double excitations greater than 0.199860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0662 % Double Excitation Contribution (+/-): 34.5010 % / 65.4328 % ||T1||/||T2|| : 0.0257 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 | 17 | | -0.015641 | | 2 3 | 2 1 | 18 | | 0.007135 | | 3 2 | 1 1 | 10 | | -0.015640 | | 3 2 | 2 1 | 11 | | 0.007135 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 52 25 | (+) 1684 | -0.408721 | | 8 1 6 2 | 1 4 1 1 | 52 25 | (-) 1684 | -0.362737 | | 4 5 2 6 | 1 4 1 1 | 22 55 | (+) 3694 | -0.408720 | | 4 5 2 6 | 1 4 1 1 | 22 55 | (-) 3694 | 0.362757 | | 4 5 6 2 | 1 4 1 1 | 53 25 | (-) 10394 | -0.393562 | | 8 1 2 6 | 1 4 1 1 | 22 56 | (-) 12471 | 0.393541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.005145 Printed all double excitations greater than 0.199934 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= 0.396910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124898 3.398647 2 0.443088 12.057051 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= 0.443088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123651 3.364719 2 0.440097 11.975635 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= 0.440097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123733 3.366936 2 0.440293 11.980984 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= 0.440293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123727 3.366790 2 0.440280 11.980631 Converged root to diff. 0.000013 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.865232513471653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0957 % Double Excitation Contribution (+/-): 0.0615 % / 99.8428 % ||T1||/||T2|| : 0.0310 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 | 17 | | 0.012068 | | 3 2 | 1 1 | 10 | | -0.012068 | | 6 7 | 1 1 | 37 | | -0.015608 | | 6 7 | 4 1 | 40 | | 0.006540 | | 7 6 | 1 1 | 30 | | 0.015608 | | 7 6 | 4 1 | 33 | | -0.006540 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.832453 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.536747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.006188 Printed all double excitations greater than 0.199904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1911 % Double Excitation Contribution (+/-): 0.0831 % / 99.7258 % ||T1||/||T2|| : 0.0438 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 | 17 | | 0.024879 | | 3 2 | 1 1 | 10 | | -0.024879 | | 6 7 | 1 1 | 37 | | 0.014253 | | 7 6 | 1 1 | 30 | | -0.014253 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.527009 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.822889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.008743 Printed all double excitations greater than 0.199809 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131771 3.585668 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131580 3.580461 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131584 3.580585 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.173928522412865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0993 % Double Excitation Contribution (+/-): 0.0609 % / 99.8398 % ||T1||/||T2|| : 0.0315 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 | 17 | | 0.012398 | | 3 2 | 1 1 | 10 | | -0.012398 | | 6 7 | 1 1 | 37 | | -0.015922 | | 6 7 | 4 1 | 40 | | 0.006524 | | 7 6 | 1 1 | 30 | | 0.015922 | | 7 6 | 4 1 | 33 | | -0.006524 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.827927 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.543541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.006304 Printed all double excitations greater than 0.199901 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.938522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4209855065 11.4555983653 2 0.5626961119 15.3117400948 3 0.8981299405 24.4393588816 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.884527108216901 @@ 5 2 -198.742816502841634 @@ 5 3 -198.407382674253711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5809 % Double Excitation Contribution : 15.4191 % ||T1||/||T2|| : 2.3421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.890605 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.086818 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.078770 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.239349 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.239349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.183936 Printed all double excitations greater than 0.078534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2049 % Double Excitation Contribution : 87.7951 % ||T1||/||T2|| : 0.3728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.115243 | | 5 1 | 1 3 | 29 | | 0.322079 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.634916 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.634916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.069871 Printed all double excitations greater than 0.187398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.6855 % Double Excitation Contribution : 40.3145 % ||T1||/||T2|| : 1.2168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.751067 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.564965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.154513 Printed all double excitations greater than 0.126987 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.898130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422458 11.495658 2 0.565793 15.396003 3 0.898703 24.454946 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.898703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422439 11.495144 2 0.565749 15.394825 3 0.898695 24.454735 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.406817629229550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8269 % Double Excitation Contribution : 15.1731 % ||T1||/||T2|| : 2.3645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.891533 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.087539 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.079480 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.236432 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.236432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.184203 Printed all double excitations greater than 0.077905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8838 % Double Excitation Contribution : 88.1162 % ||T1||/||T2|| : 0.3672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.116030 | | 5 1 | 1 3 | 29 | | 0.316921 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.635965 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.635965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.068946 Printed all double excitations greater than 0.187740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.8087 % Double Excitation Contribution : 40.1913 % ||T1||/||T2|| : 1.2199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.751553 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.563945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.154672 Printed all double excitations greater than 0.126793 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.565749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432400 11.766206 2 0.587860 15.996490 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.587860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431838 11.750913 2 0.586555 15.960966 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.586555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431869 11.751751 2 0.586633 15.963088 Converged root to diff. -0.000078 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.718879924381554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3178 % Double Excitation Contribution : 13.6822 % ||T1||/||T2|| : 2.5117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.896882 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.092048 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.083954 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.217807 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.217807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.185815 Printed all double excitations greater than 0.073979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.9889 % Double Excitation Contribution : 90.0111 % ||T1||/||T2|| : 0.3331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.121616 | | 5 1 | 1 3 | 29 | | 0.284240 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.641922 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.641923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.063211 Printed all double excitations greater than 0.189748 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435574 11.852576 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.435574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435491 11.850316 Converged root to diff. 0.000083 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.870021498149725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8483 % Double Excitation Contribution : 13.1517 % ||T1||/||T2|| : 2.5697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.898634 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.093710 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.085663 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.210719 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.210719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.186385 Printed all double excitations greater than 0.072531 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.895919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0779678818 2.1216139890 2 0.1263588733 3.4383998501 3 0.1276796050 3.4743387871 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.227544732909649 @@ 5 2 -199.179153741446015 @@ 5 3 -199.177833009770069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4282 % Double Excitation Contribution (+/-): 0.1060 % / 0.4658 % ||T1||/||T2|| : 13.1870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.989874 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.019043 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.019043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199427 Printed all double excitations greater than 0.015123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0980 % Double Excitation Contribution (+/-): 0.0614 % / 99.8406 % ||T1||/||T2|| : 0.0313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.015858 | | 3 7 | 1 1 | 90 | | 0.015858 | | 6 2 | 1 1 | 43 | | 0.012176 | | 7 3 | 1 1 | 50 | | -0.012173 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.700843 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.700876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.006260 Printed all double excitations greater than 0.199902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 3.4743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1176 % Double Excitation Contribution (+/-): 0.0618 % / 98.8206 % ||T1||/||T2|| : 0.1063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.100260 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.697237 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.697234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.021144 Printed all double excitations greater than 0.198879 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.127680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.078932 2.147844 2 0.146203 3.978388 3 0.147436 4.011947 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.078916 2.147405 2 0.145766 3.966507 3 0.147001 4.000110 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.078916 2.147414 2 0.145776 3.966769 3 0.147011 4.000370 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -199.158501701407033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4688 % Double Excitation Contribution (+/-): 0.1050 % / 0.4262 % ||T1||/||T2|| : 13.6839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.990021 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003393 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009188 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.007612 | | 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.013732 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.006185 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003262 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 1365 | -0.004666 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008160 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008160 | | 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003398 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003472 | | 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.008933 | | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.003108 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.003108 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.007391 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.003571 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005309 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005309 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007289 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004599 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003632 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003632 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011474 | | 5 1 1 1 | 9 7 1 3 | 9 33 | (-) 3081 | 0.002996 | | 5 1 1 1 | 2 7 2 3 | 16 33 | (-) 3088 | 0.002996 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.012348 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004327 | | 5 1 1 1 | 6 9 1 3 | 6 35 | (-) 3270 | 0.003322 | | 5 1 1 1 | 13 9 1 3 | 13 35 | (-) 3277 | 0.003322 | | 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003196 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.003939 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003462 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003420 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.003959 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004229 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005294 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003310 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003893 | | 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003312 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004144 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007663 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004144 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007663 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.003959 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003661 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004229 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005294 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003310 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003893 | | 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003312 | | 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.003916 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.012450 | | 5 2 1 2 | 1 1 3 1 | 29 40 | (-) 3773 | -0.003020 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.006133 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.005027 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.006605 | | 1 2 5 2 | 13 4 2 1 | 82 43 | (+) 4114 | 0.003112 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003246 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.006133 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.005027 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.006605 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003246 | | 1 3 5 3 | 6 4 2 1 | 75 50 | (+) 4779 | 0.003112 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.005524 | | 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | 0.003488 | | 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003602 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.006399 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.008319 | | 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003620 | | 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003247 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.003628 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.004579 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003078 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.003797 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.004374 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.007485 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.006399 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.008319 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.003628 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.004579 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003078 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.003797 | | 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003620 | | 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003247 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.004374 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.007485 | | 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | 0.003284 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003284 | | 2 2 5 1 | 7 2 2 2 | 52 9 | (-) 9716 | 0.002997 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007918 | | 2 2 5 1 | 7 4 2 3 | 52 18 | (-) 10328 | 0.003253 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003253 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003253 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004533 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003967 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008713 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | 0.003305 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004053 | | 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003528 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003788 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.013689 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003501 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.003075 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.003760 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003425 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003284 | | 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | -0.003284 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003253 | | 4 3 6 1 | 3 2 1 2 | 55 9 | (-) 14343 | 0.002997 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007918 | | 4 3 6 1 | 3 4 1 3 | 55 18 | (-) 14955 | 0.003253 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003253 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004533 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003967 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008713 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | 0.003305 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004053 | | 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003528 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003788 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.013689 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003501 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.003075 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.003760 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.002915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1094 % Double Excitation Contribution (+/-): 0.0596 % / 99.8311 % ||T1||/||T2|| : 0.0331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.017071 | | 3 7 | 1 1 | 90 | | 0.017071 | | 6 2 | 1 1 | 43 | | 0.012833 | | 7 3 | 1 1 | 50 | | -0.012833 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.700712 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.700712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.006614 Printed all double excitations greater than 0.199891 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 4.0004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6686 % Double Excitation Contribution (+/-): 0.0597 % / 99.2717 % ||T1||/||T2|| : 0.0820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.016372 | | 3 7 | 1 1 | 90 | | 0.016372 | | 5 1 | 1 3 | 29 | | 0.074096 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.698716 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.698716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.016353 Printed all double excitations greater than 0.199330 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.078917 2.147441 2 0.145803 3.967506 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -199.159709435842132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4688 % Double Excitation Contribution (+/-): 0.1050 % / 0.4262 % ||T1||/||T2|| : 13.6839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.990021 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003393 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009188 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.007612 | | 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.013732 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.006185 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003262 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 1365 | -0.004666 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008160 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008160 | | 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003398 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003472 | | 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.008933 | | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.003108 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.003108 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.007391 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.003571 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005309 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005309 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007289 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004599 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003632 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003632 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011474 | | 5 1 1 1 | 9 7 1 3 | 9 33 | (-) 3081 | 0.002996 | | 5 1 1 1 | 2 7 2 3 | 16 33 | (-) 3088 | 0.002996 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.012348 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004327 | | 5 1 1 1 | 6 9 1 3 | 6 35 | (-) 3270 | 0.003322 | | 5 1 1 1 | 13 9 1 3 | 13 35 | (-) 3277 | 0.003322 | | 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003196 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.003939 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003462 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003420 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.003959 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004229 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005294 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003310 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003893 | | 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003312 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004144 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007663 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004144 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007663 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.003959 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003661 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004229 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005294 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003310 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003893 | | 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003312 | | 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.003916 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.012450 | | 5 2 1 2 | 1 1 3 1 | 29 40 | (-) 3773 | -0.003020 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.006133 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.005027 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.006605 | | 1 2 5 2 | 13 4 2 1 | 82 43 | (+) 4114 | 0.003112 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003246 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.006133 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.005027 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.006605 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003246 | | 1 3 5 3 | 6 4 2 1 | 75 50 | (+) 4779 | 0.003112 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.005524 | | 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | 0.003488 | | 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003602 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.006399 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.008319 | | 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003620 | | 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003247 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.003628 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.004579 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003078 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.003797 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.004374 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.007485 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.006399 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.008319 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.003628 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.004579 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003078 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.003797 | | 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003620 | | 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003247 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.004374 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.007485 | | 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | 0.003284 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003284 | | 2 2 5 1 | 7 2 2 2 | 52 9 | (-) 9716 | 0.002997 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007918 | | 2 2 5 1 | 7 4 2 3 | 52 18 | (-) 10328 | 0.003253 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003253 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003253 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004533 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003967 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008713 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | 0.003305 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004053 | | 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003528 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003788 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.013689 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003501 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.003075 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.003760 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003425 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003284 | | 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | -0.003284 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003253 | | 4 3 6 1 | 3 2 1 2 | 55 9 | (-) 14343 | 0.002997 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007918 | | 4 3 6 1 | 3 4 1 3 | 55 18 | (-) 14955 | 0.003253 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003253 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004533 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003967 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008713 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | 0.003305 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004053 | | 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003528 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003788 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.013689 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003501 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.003075 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.003760 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.002915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1094 % Double Excitation Contribution (+/-): 0.0596 % / 99.8311 % ||T1||/||T2|| : 0.0331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.017071 | | 3 7 | 1 1 | 90 | | 0.017071 | | 6 2 | 1 1 | 43 | | 0.012833 | | 7 3 | 1 1 | 50 | | -0.012833 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.700712 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.700712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.006614 Printed all double excitations greater than 0.199891 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.078917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.078982 2.149207 Converged root to diff. -0.000065 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -199.226530712232488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4692 % Double Excitation Contribution (+/-): 0.1049 % / 0.4259 % ||T1||/||T2|| : 13.6893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.990022 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003394 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009183 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.007607 | | 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.013728 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.006184 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003261 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 1365 | -0.004665 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008157 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008157 | | 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003398 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003474 | | 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.008932 | | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.003100 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.003100 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.007383 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.003568 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005306 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005306 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007286 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004597 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003632 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003632 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011469 | | 5 1 1 1 | 9 7 1 3 | 9 33 | (-) 3081 | 0.002996 | | 5 1 1 1 | 2 7 2 3 | 16 33 | (-) 3088 | 0.002996 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.012345 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004327 | | 5 1 1 1 | 6 9 1 3 | 6 35 | (-) 3270 | 0.003322 | | 5 1 1 1 | 13 9 1 3 | 13 35 | (-) 3277 | 0.003322 | | 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003196 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.003936 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003459 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003417 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.003955 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004226 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005290 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003308 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003891 | | 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003311 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004143 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007662 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004143 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007662 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.003955 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003659 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004226 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005290 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003308 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003891 | | 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003311 | | 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.003918 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.012443 | | 5 2 1 2 | 1 1 3 1 | 29 40 | (-) 3773 | -0.003020 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.006132 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.005025 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.006606 | | 1 2 5 2 | 13 4 2 1 | 82 43 | (+) 4114 | 0.003112 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003247 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.006132 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.005025 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.006606 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003247 | | 1 3 5 3 | 6 4 2 1 | 75 50 | (+) 4779 | 0.003112 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.005524 | | 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | 0.003488 | | 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003604 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.006394 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.008317 | | 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003619 | | 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003246 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.003627 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.004581 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003078 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.003800 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.004371 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.007483 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.006394 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.008317 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.003627 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.004581 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003078 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.003800 | | 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003619 | | 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003246 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.004371 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.007483 | | 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | 0.003284 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003284 | | 2 2 5 1 | 7 2 2 2 | 52 9 | (-) 9716 | 0.002996 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007911 | | 2 2 5 1 | 7 4 2 3 | 52 18 | (-) 10328 | 0.003253 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003252 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003252 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004532 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003966 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008704 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | 0.003305 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004052 | | 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003528 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003788 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.013667 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003494 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.003071 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.003759 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003423 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003284 | | 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | -0.003284 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003252 | | 4 3 6 1 | 3 2 1 2 | 55 9 | (-) 14343 | 0.002996 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007911 | | 4 3 6 1 | 3 4 1 3 | 55 18 | (-) 14955 | 0.003253 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003252 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004532 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003966 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008704 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | 0.003305 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004052 | | 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003528 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003788 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.013667 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003494 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.003071 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.003759 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.002914 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.895107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0792093064 2.1553948706 2 0.4672884306 12.7155650216 3 0.8887692341 24.1846411039 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.226303308317654 @@ 6 2 -198.838224184169860 @@ 6 3 -198.416743380629754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.0151 % Double Excitation Contribution : 33.9849 % ||T1||/||T2|| : 1.3937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.808899 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.561881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.162499 Printed all double excitations greater than 0.116593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.4595 % Double Excitation Contribution : 70.5405 % ||T1||/||T2|| : 0.6462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.528675 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.803988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.108553 Printed all double excitations greater than 0.167977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8480 % Double Excitation Contribution : 15.1520 % ||T1||/||T2|| : 2.3664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.903368 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.201828 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | 0.174930 | | 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.160310 | | 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.101478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.184226 Printed all double excitations greater than 0.077851 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.888769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079276 2.157199 2 0.467516 12.721752 3 0.888786 24.185085 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.416727051147262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.0428 % Double Excitation Contribution : 33.9572 % ||T1||/||T2|| : 1.3946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.809069 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.561636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.162533 Printed all double excitations greater than 0.116546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.4439 % Double Excitation Contribution : 70.5561 % ||T1||/||T2|| : 0.6460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.528516 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.804064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.108525 Printed all double excitations greater than 0.167995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8862 % Double Excitation Contribution : 15.1138 % ||T1||/||T2|| : 2.3699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.903553 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.201647 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | 0.174562 | | 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.159916 | | 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.101382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.184267 Printed all double excitations greater than 0.077753 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.467516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083138 2.262292 2 0.480760 13.082141 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.480760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083027 2.259276 2 0.480395 13.072207 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.480395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083030 2.259359 2 0.480405 13.072487 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.825107536747055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.5800 % Double Excitation Contribution : 32.4200 % ||T1||/||T2|| : 1.4438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.818493 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.547927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.164414 Printed all double excitations greater than 0.113877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.5775 % Double Excitation Contribution : 71.4225 % ||T1||/||T2|| : 0.6326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.519538 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.808036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.106916 Printed all double excitations greater than 0.169024 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.083030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.086061 2.341839 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.086061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.086040 2.341263 Converged root to diff. 0.000021 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.219472768908673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.7116 % Double Excitation Contribution : 31.2884 % ||T1||/||T2|| : 1.4819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.825359 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.537613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.165785 Printed all double excitations greater than 0.111872 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.865320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0759563495 2.0668774105 2 0.3758773601 10.2281432608 3 0.8595578376 23.3897585694 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.229556265218065 @@ 6 2 -198.929635254684825 @@ 6 3 -198.445954777166435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1973 % Double Excitation Contribution (+/-): 0.1047 % / 8.6980 % ||T1||/||T2|| : 3.2187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.949489 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.282770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.190995 Printed all double excitations greater than 0.059339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.9672 % Double Excitation Contribution (+/-): 1.3476 % / 44.6852 % ||T1||/||T2|| : 1.0828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | -0.154317 | | 5 2 | 1 1 | 22 | | 0.707567 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.641807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.146925 Printed all double excitations greater than 0.135695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1757 % Double Excitation Contribution (+/-): 0.5038 % / 3.3204 % ||T1||/||T2|| : 5.0149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.932034 | | 5 2 | 2 1 | 23 | | 0.288001 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.092125 | | 6 2 2 1 | 2 4 1 2 | 44 11 | (-) 1004 | 0.055739 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.059808 | | 5 1 2 1 | 2 5 1 3 | 23 31 | (-) 8591 | 0.042682 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.048766 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.082181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196138 Printed all double excitations greater than 0.039111 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.859558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.076000 2.068055 2 0.376104 10.234318 3 0.859565 23.389955 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.445947560732606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2082 % Double Excitation Contribution (+/-): 0.1047 % / 8.6871 % ||T1||/||T2|| : 3.2209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.949547 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.282578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.191006 Printed all double excitations greater than 0.059302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.9465 % Double Excitation Contribution (+/-): 1.3483 % / 44.7053 % ||T1||/||T2|| : 1.0823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | -0.154406 | | 5 2 | 1 1 | 22 | | 0.707395 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.641943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.146896 Printed all double excitations greater than 0.135726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1779 % Double Excitation Contribution (+/-): 0.5034 % / 3.3187 % ||T1||/||T2|| : 5.0163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.932062 | | 5 2 | 2 1 | 23 | | 0.287949 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.092089 | | 6 2 2 1 | 2 4 1 2 | 44 11 | (-) 1004 | 0.055729 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.059799 | | 5 1 2 1 | 2 5 1 3 | 23 31 | (-) 8591 | 0.042673 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.048739 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.082163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196141 Printed all double excitations greater than 0.039100 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.376104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079396 2.160469 2 0.392368 10.676879 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.392368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079293 2.157661 2 0.391896 10.664040 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079295 2.157714 2 0.391909 10.664399 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.913603134350012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9075 % Double Excitation Contribution (+/-): 0.1050 % / 7.9876 % ||T1||/||T2|| : 3.3700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.953238 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.270167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.191737 Printed all double excitations greater than 0.056895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.6001 % Double Excitation Contribution (+/-): 1.3813 % / 46.0187 % ||T1||/||T2|| : 1.0534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | -0.161049 | | 5 2 | 1 1 | 22 | | 0.695694 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.650519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.145052 Printed all double excitations greater than 0.137695 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.079295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081138 2.207868 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.081138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081137 2.207856 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.224375384970017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2455 % Double Excitation Contribution (+/-): 0.1052 % / 7.6493 % ||T1||/||T2|| : 3.4490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.955012 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.263956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.192089 Printed all double excitations greater than 0.055694 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.895107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0792093064 2.1553948706 2 0.4672884306 12.7155650216 3 0.8887692341 24.1846411039 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.226303308317654 @@ 7 2 -198.838224184169832 @@ 7 3 -198.416743380629754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.0151 % Double Excitation Contribution : 33.9849 % ||T1||/||T2|| : 1.3937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.808899 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.561881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.162499 Printed all double excitations greater than 0.116593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.4595 % Double Excitation Contribution : 70.5405 % ||T1||/||T2|| : 0.6462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.528675 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.803988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.108553 Printed all double excitations greater than 0.167977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8480 % Double Excitation Contribution : 15.1520 % ||T1||/||T2|| : 2.3664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.903368 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.201828 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | 0.174930 | | 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.160310 | | 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.101478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.184226 Printed all double excitations greater than 0.077851 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.888769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079276 2.157199 2 0.467516 12.721752 3 0.888786 24.185085 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.416727051147234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.0428 % Double Excitation Contribution : 33.9572 % ||T1||/||T2|| : 1.3946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.809069 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.561636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.162533 Printed all double excitations greater than 0.116546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.4439 % Double Excitation Contribution : 70.5561 % ||T1||/||T2|| : 0.6460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.528516 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.804064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.108525 Printed all double excitations greater than 0.167995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8862 % Double Excitation Contribution : 15.1138 % ||T1||/||T2|| : 2.3699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.903553 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.201647 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | 0.174562 | | 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.159916 | | 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.101382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.184267 Printed all double excitations greater than 0.077753 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.467516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083138 2.262292 2 0.480760 13.082141 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.480760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083027 2.259276 2 0.480395 13.072207 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.480395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083030 2.259359 2 0.480405 13.072487 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.825107536747026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.5800 % Double Excitation Contribution : 32.4200 % ||T1||/||T2|| : 1.4438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.818493 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.547927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.164414 Printed all double excitations greater than 0.113877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.5775 % Double Excitation Contribution : 71.4225 % ||T1||/||T2|| : 0.6326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.519538 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.808036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.106916 Printed all double excitations greater than 0.169024 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.083030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.086061 2.341839 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.086061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.086040 2.341263 Converged root to diff. 0.000021 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.219472768908673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.7116 % Double Excitation Contribution : 31.2884 % ||T1||/||T2|| : 1.4819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.825359 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.537613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.165785 Printed all double excitations greater than 0.111872 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.865320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0759563495 2.0668774105 2 0.3758773601 10.2281432608 3 0.8595578376 23.3897585694 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.229556265218065 @@ 7 2 -198.929635254684797 @@ 7 3 -198.445954777166435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1973 % Double Excitation Contribution (+/-): 0.1047 % / 8.6980 % ||T1||/||T2|| : 3.2187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.949489 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.282770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.190995 Printed all double excitations greater than 0.059339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.9672 % Double Excitation Contribution (+/-): 1.3476 % / 44.6852 % ||T1||/||T2|| : 1.0828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | -0.154317 | | 5 3 | 1 1 | 25 | | 0.707567 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.641807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.146925 Printed all double excitations greater than 0.135695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1757 % Double Excitation Contribution (+/-): 0.5038 % / 3.3204 % ||T1||/||T2|| : 5.0149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.932034 | | 5 3 | 2 1 | 26 | | 0.288001 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.092125 | | 6 3 2 1 | 5 4 1 2 | 47 11 | (-) 1007 | 0.055739 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.059808 | | 5 1 3 1 | 12 9 1 3 | 36 35 | (-) 11800 | 0.042682 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.048766 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.082181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196138 Printed all double excitations greater than 0.039111 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.859558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.076000 2.068055 2 0.376104 10.234318 3 0.859565 23.389955 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.445947560732606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2082 % Double Excitation Contribution (+/-): 0.1047 % / 8.6871 % ||T1||/||T2|| : 3.2209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.949547 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.282578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.191006 Printed all double excitations greater than 0.059302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.9465 % Double Excitation Contribution (+/-): 1.3483 % / 44.7053 % ||T1||/||T2|| : 1.0823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | -0.154406 | | 5 3 | 1 1 | 25 | | 0.707395 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.641943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.146896 Printed all double excitations greater than 0.135726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1779 % Double Excitation Contribution (+/-): 0.5034 % / 3.3187 % ||T1||/||T2|| : 5.0163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.932062 | | 5 3 | 2 1 | 26 | | 0.287949 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.092089 | | 6 3 2 1 | 5 4 1 2 | 47 11 | (-) 1007 | 0.055729 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.059799 | | 5 1 3 1 | 12 9 1 3 | 36 35 | (-) 11800 | 0.042673 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.048739 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.082163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196141 Printed all double excitations greater than 0.039100 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.376104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079396 2.160469 2 0.392368 10.676879 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.392368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079293 2.157661 2 0.391896 10.664040 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079295 2.157714 2 0.391909 10.664399 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.913603134350012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9075 % Double Excitation Contribution (+/-): 0.1050 % / 7.9876 % ||T1||/||T2|| : 3.3700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.953238 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.270167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.191737 Printed all double excitations greater than 0.056895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.6001 % Double Excitation Contribution (+/-): 1.3813 % / 46.0187 % ||T1||/||T2|| : 1.0534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | -0.161049 | | 5 3 | 1 1 | 25 | | 0.695694 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.650519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.145052 Printed all double excitations greater than 0.137695 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.079295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081138 2.207868 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.081138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081137 2.207856 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.224375384970017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2455 % Double Excitation Contribution (+/-): 0.1052 % / 7.6493 % ||T1||/||T2|| : 3.4490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.955012 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.263956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.192089 Printed all double excitations greater than 0.055694 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.000388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1214664486 3.3052702006 2 0.4716200729 12.8334350040 3 0.9966563481 27.1203988127 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.184046166192388 @@ 8 2 -198.833892541890492 @@ 8 3 -198.308856266687002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0240 % Double Excitation Contribution : 99.9760 % ||T1||/||T2|| : 0.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.007836 | | 3 6 | 1 1 | 30 | | 0.007836 | | 6 3 | 1 1 | 17 | | 0.006046 | | 7 2 | 1 1 | 10 | | -0.006046 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.701350 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.701350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.003098 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0434 % Double Excitation Contribution : 99.9566 % ||T1||/||T2|| : 0.0208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.010750 | | 3 6 | 1 1 | 30 | | -0.010750 | | 6 3 | 1 1 | 17 | | -0.008215 | | 7 2 | 1 1 | 10 | | -0.008215 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.693633 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.693633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.004169 Printed all double excitations greater than 0.199957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0446 % Double Excitation Contribution : 9.9554 % ||T1||/||T2|| : 3.0075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.659563 | | 3 6 | 1 1 | 30 | | -0.659561 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.148775 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.148775 | | 6 4 1 2 | 1 1 3 1 | 15 22 | 5571 | -0.079055 | | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.064671 | | 7 1 1 2 | 1 4 3 1 | 15 25 | 10399 | 0.079055 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.064672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.189784 Printed all double excitations greater than 0.063104 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.996656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121587 3.308541 2 0.471995 12.843632 3 0.996662 27.120543 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.308850967085760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0240 % Double Excitation Contribution : 99.9760 % ||T1||/||T2|| : 0.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.007841 | | 3 6 | 1 1 | 30 | | 0.007841 | | 6 3 | 1 1 | 17 | | 0.006046 | | 7 2 | 1 1 | 10 | | -0.006046 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.701350 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.701350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.003099 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0435 % Double Excitation Contribution : 99.9565 % ||T1||/||T2|| : 0.0209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.010759 | | 3 6 | 1 1 | 30 | | -0.010759 | | 6 3 | 1 1 | 17 | | -0.008230 | | 7 2 | 1 1 | 10 | | -0.008230 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.693610 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.693610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.004173 Printed all double excitations greater than 0.199956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0508 % Double Excitation Contribution : 9.9492 % ||T1||/||T2|| : 3.0085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.659589 | | 3 6 | 1 1 | 30 | | -0.659587 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.148711 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.148711 | | 6 4 1 2 | 1 1 3 1 | 15 22 | 5571 | -0.079042 | | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.064636 | | 7 1 1 2 | 1 4 3 1 | 15 25 | 10399 | 0.079042 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.064638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.189790 Printed all double excitations greater than 0.063085 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.471995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136530 3.715177 2 0.514583 14.002519 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.514583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135444 3.685614 2 0.511726 13.924771 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.511726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135517 3.687615 2 0.511920 13.930063 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.511920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135512 3.687479 2 0.511907 13.929700 Converged root to diff. 0.000013 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.793605542752971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0262 % Double Excitation Contribution : 99.9738 % ||T1||/||T2|| : 0.0162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.008314 | | 3 6 | 1 1 | 30 | | 0.008314 | | 6 3 | 1 1 | 17 | | 0.006294 | | 7 2 | 1 1 | 10 | | -0.006294 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.701248 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.701248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.003235 Printed all double excitations greater than 0.199974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0594 % Double Excitation Contribution : 99.9406 % ||T1||/||T2|| : 0.0244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.013029 | | 3 6 | 1 1 | 30 | | -0.013029 | | 6 3 | 1 1 | 17 | | -0.009553 | | 7 2 | 1 1 | 10 | | -0.009553 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.691055 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.691055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.004876 Printed all double excitations greater than 0.199941 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144485 3.931650 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144287 3.926236 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144291 3.926357 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.161221661685573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0275 % Double Excitation Contribution : 99.9725 % ||T1||/||T2|| : 0.0166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.008582 | | 3 6 | 1 1 | 30 | | 0.008582 | | 6 3 | 1 1 | 17 | | 0.006451 | | 7 2 | 1 1 | 10 | | -0.006451 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.701197 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.701197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.003316 Printed all double excitations greater than 0.199973 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.973582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1239461593 3.3727465632 2 0.3808120874 10.3624240223 3 0.9508678899 25.8744314856 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.181566455418050 @@ 8 2 -198.924700527348591 @@ 8 3 -198.354644724837158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0964 % Double Excitation Contribution (+/-): 0.0617 % / 99.8418 % ||T1||/||T2|| : 0.0311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.015684 | | 3 6 | 1 1 | 30 | | -0.015684 | | 6 3 | 1 1 | 17 | | 0.012084 | | 7 2 | 1 1 | 10 | | 0.012084 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.700880 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.700880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.006211 Printed all double excitations greater than 0.199904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1294 % Double Excitation Contribution (+/-): 0.0842 % / 99.7864 % ||T1||/||T2|| : 0.0360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.017898 | | 3 6 | 1 1 | 30 | | 0.017898 | | 6 3 | 1 1 | 17 | | -0.014213 | | 7 2 | 1 1 | 10 | | 0.014213 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.693485 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.693485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.007196 Printed all double excitations greater than 0.199871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0131 % Double Excitation Contribution (+/-): 1.5308 % / 91.4561 % ||T1||/||T2|| : 0.2746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.179964 | | 3 6 | 1 1 | 30 | | -0.179964 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 4 1 1 1 | 25 22 | (-) 5581 | 0.364700 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.549245 | | 8 1 2 2 | 1 4 1 1 | 22 25 | (-) 10406 | 0.364700 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.549246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.052965 Printed all double excitations greater than 0.192859 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.950868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124662 3.392216 2 0.383148 10.426000 3 0.951719 25.897596 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.951719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124635 3.391493 2 0.383061 10.423630 3 0.951690 25.896793 Converged root to diff. 0.000030 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.353822965940310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0969 % Double Excitation Contribution (+/-): 0.0617 % / 99.8414 % ||T1||/||T2|| : 0.0311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.015735 | | 3 6 | 1 1 | 30 | | -0.015735 | | 6 3 | 1 1 | 17 | | 0.012118 | | 7 2 | 1 1 | 10 | | 0.012118 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.700876 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.700876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.006227 Printed all double excitations greater than 0.199903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1318 % Double Excitation Contribution (+/-): 0.0842 % / 99.7840 % ||T1||/||T2|| : 0.0363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.018114 | | 3 6 | 1 1 | 30 | | 0.018114 | | 6 3 | 1 1 | 17 | | -0.014341 | | 7 2 | 1 1 | 10 | | 0.014341 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.693338 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.693338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.007261 Printed all double excitations greater than 0.199868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.6025 % Double Excitation Contribution (+/-): 1.5167 % / 90.8808 % ||T1||/||T2|| : 0.2868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.187414 | | 3 6 | 1 1 | 30 | | -0.187414 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 4 1 1 1 | 25 22 | (-) 5581 | 0.364189 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.546965 | | 8 1 2 2 | 1 4 1 1 | 22 25 | (-) 10406 | 0.364189 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.546965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.055145 Printed all double excitations greater than 0.192247 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140299 3.817728 2 0.429322 11.682440 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.429322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139164 3.786856 2 0.426250 11.598864 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.426250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139240 3.788920 2 0.426457 11.604491 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.426457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139235 3.788781 2 0.426443 11.604110 Converged root to diff. 0.000014 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.879069410131336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1057 % Double Excitation Contribution (+/-): 0.0601 % / 99.8342 % ||T1||/||T2|| : 0.0325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.016695 | | 3 6 | 1 1 | 30 | | -0.016695 | | 6 3 | 1 1 | 17 | | 0.012626 | | 7 2 | 1 1 | 10 | | 0.012626 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.700757 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.700757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.006504 Printed all double excitations greater than 0.199894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1825 % Double Excitation Contribution (+/-): 0.0849 % / 99.7326 % ||T1||/||T2|| : 0.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.022262 | | 3 6 | 1 1 | 30 | | 0.022262 | | 6 3 | 1 1 | 17 | | -0.016838 | | 7 2 | 1 1 | 10 | | 0.016838 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.690513 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.690513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.008544 Printed all double excitations greater than 0.199817 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145948 3.971457 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145800 3.967423 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145803 3.967512 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.159709227938578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1095 % Double Excitation Contribution (+/-): 0.0596 % / 99.8309 % ||T1||/||T2|| : 0.0331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.017077 | | 3 6 | 1 1 | 30 | | -0.017077 | | 6 3 | 1 1 | 17 | | 0.012844 | | 7 2 | 1 1 | 10 | | 0.012844 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.700712 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.700712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.006618 Printed all double excitations greater than 0.199890 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6740565528 Total MP2 energy: -199.2714244009 Total CC2 energy: -199.2870469282 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8756211 | 23.82686 | 192176.617 | 76.18 | | ^1Ag | 2 | 1.0091554 | 27.46051 | 221484.003 | 90.12 | | ^1Ag | 3 | 1.0096104 | 27.47290 | 221583.877 | 84.90 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8267786 | 22.49779 | 181456.918 | 98.25 | | ^3Ag | 2 | 0.9559557 | 26.01288 | 209808.016 | 97.62 | | ^3Ag | 3 | 0.9898773 | 26.93593 | 217252.944 | 96.42 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0780168 | 2.12294 | 17122.699 | 92.31 | | ^1B3u | 2 | 0.8950387 | 24.35524 | 196438.289 | 86.88 | | ^1B3u | 3 | 0.9433717 | 25.67045 | 207046.157 | 94.17 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0435175 | 1.18417 | 9550.994 | 98.11 | | ^3B3u | 2 | 0.8774876 | 23.87765 | 192586.275 | 95.90 | | ^3B3u | 3 | 0.9154376 | 24.91033 | 200915.335 | 96.30 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0780168 | 2.12294 | 17122.699 | 92.31 | | ^1B2u | 2 | 0.8950387 | 24.35524 | 196438.289 | 86.88 | | ^1B2u | 3 | 0.9433717 | 25.67045 | 207046.157 | 94.17 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0435175 | 1.18417 | 9550.994 | 98.11 | | ^3B2u | 2 | 0.8774876 | 23.87765 | 192586.275 | 95.90 | | ^3B2u | 3 | 0.9154376 | 24.91033 | 200915.335 | 96.30 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0079029 | 27.42643 | 221209.115 | 90.12 | | ^1B1g | 2 | 1.0091541 | 27.46048 | 221483.722 | 89.57 | | ^1B1g | 3 | 1.1162423 | 30.37450 | 244986.875 | 93.26 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9898759 | 26.93589 | 217252.652 | 96.42 | | ^3B1g | 2 | 1.0078156 | 27.42406 | 221189.953 | 95.45 | | ^3B1g | 3 | 1.0956621 | 29.81448 | 240470.034 | 96.30 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4633053 | 12.60718 | 101683.750 | 96.62 | | ^1B1u | 2 | 0.9639636 | 26.23078 | 211565.562 | 91.42 | | ^1B1u | 3 | 0.9721320 | 26.45306 | 213358.317 | 85.52 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0813208 | 2.21285 | 17847.852 | 99.54 | | ^3B1u | 2 | 0.9064437 | 24.66559 | 198941.394 | 97.85 | | ^3B1u | 3 | 0.9273495 | 25.23446 | 203529.693 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1285999 | 3.49938 | 28224.425 | 90.89 | | ^1B2g | 2 | 0.8517054 | 23.17608 | 186927.735 | 90.35 | | ^1B2g | 3 | 0.9810221 | 26.69497 | 215309.468 | 90.72 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1030271 | 2.80351 | 22611.844 | 97.90 | | ^3B2g | 2 | 0.8332286 | 22.67330 | 182872.534 | 96.41 | | ^3B2g | 3 | 0.9638677 | 26.22818 | 211544.515 | 95.82 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1285999 | 3.49938 | 28224.425 | 90.89 | | ^1B3g | 2 | 0.8517054 | 23.17608 | 186927.735 | 90.35 | | ^1B3g | 3 | 0.9810221 | 26.69497 | 215309.468 | 90.72 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1030271 | 2.80351 | 22611.844 | 97.90 | | ^3B3g | 2 | 0.8332286 | 22.67330 | 182872.534 | 96.41 | | ^3B3g | 3 | 0.9638677 | 26.22818 | 211544.515 | 95.82 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9629035 | 26.20194 | 211332.892 | 91.66 | | ^1Au | 2 | 0.9639633 | 26.23078 | 211565.483 | 91.42 | | ^1Au | 3 | 1.1609575 | 31.59126 | 254800.727 | 91.54 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9446718 | 25.70583 | 207331.494 | 96.78 | | ^3Au | 2 | 0.9633552 | 26.21423 | 211432.029 | 96.25 | | ^3Au | 3 | 1.1418150 | 31.07037 | 250599.423 | 95.89 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.4114258262 2 ^1Ag -198.2778915496 3 ^1Ag -198.2774364896 1 ^3Ag -198.4602683665 2 ^3Ag -198.3310912596 3 ^3Ag -198.2971696727 1 ^1B3u -199.2090301692 2 ^1B3u -198.3920082183 3 ^1B3u -198.3436752167 1 ^3B3u -199.2435293991 2 ^3B3u -198.4095592845 3 ^3B3u -198.3716092952 1 ^1B2u -199.2090301692 2 ^1B2u -198.3920082183 3 ^1B2u -198.3436752167 1 ^3B2u -199.2435293991 2 ^3B2u -198.4095592845 3 ^3B2u -198.3716092952 1 ^1B1g -198.2791440313 2 ^1B1g -198.2778928264 3 ^1B1g -198.1708045810 1 ^3B1g -198.2971710030 2 ^3B1g -198.2792313391 3 ^3B1g -198.1913848245 1 ^1B1u -198.8237416684 2 ^1B1u -198.3230832912 3 ^1B1u -198.3149148982 1 ^3B1u -199.2057261310 2 ^3B1u -198.3806032310 3 ^3B1u -198.3596974030 1 ^1B2g -199.1584469833 2 ^1B2g -198.4353414895 3 ^1B2g -198.3060247989 1 ^3B2g -199.1840197845 2 ^3B2g -198.4538183468 3 ^3B2g -198.3231791871 1 ^1B3g -199.1584469833 2 ^1B3g -198.4353414895 3 ^1B3g -198.3060247989 1 ^3B3g -199.1840197845 2 ^3B3g -198.4538183468 3 ^3B3g -198.3231791871 1 ^1Au -198.3241434120 2 ^1Au -198.3230836491 3 ^1Au -198.1260893841 1 ^3Au -198.3423751238 2 ^3Au -198.3236917118 3 ^3Au -198.1452319305 Total SCF energy: -198.6740565528 Total RSTAR energy: -199.2870469282 Total CCSD energy: -199.2750260450 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2621402 | 7.13320 | 57533.119 | 0.08 | | ^1Ag | 2 | 0.2644530 | 7.19613 | 58040.733 | 0.10 | | ^1Ag | 3 | 0.6268357 | 17.05707 | 137574.537 | 13.97 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8132976 | 22.13095 | 178498.186 | 97.04 | | ^3Ag | 2 | 0.9648708 | 26.25547 | 211764.669 | 98.31 | | ^3Ag | 3 | 1.0073931 | 27.41256 | 221097.236 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0662839 | 1.80368 | 14547.640 | 85.78 | | ^1B3u | 2 | 0.6320348 | 17.19854 | 138715.608 | 13.54 | | ^1B3u | 3 | 0.9445259 | 25.70186 | 207299.474 | 93.39 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0379002 | 1.03132 | 8318.130 | 97.06 | | ^3B3u | 2 | 0.5600449 | 15.23960 | 122915.645 | 28.06 | | ^3B3u | 3 | 0.8974429 | 24.42066 | 196965.957 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0662839 | 1.80368 | 14547.640 | 85.78 | | ^1B2u | 2 | 0.6320348 | 17.19854 | 138715.608 | 13.54 | | ^1B2u | 3 | 0.9445259 | 25.70186 | 207299.474 | 93.39 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0379002 | 1.03132 | 8318.130 | 97.06 | | ^3B2u | 2 | 0.5600449 | 15.23960 | 122915.645 | 28.06 | | ^3B2u | 3 | 0.8974429 | 24.42066 | 196965.957 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2621398 | 7.13319 | 57533.031 | 0.04 | | ^1B1g | 2 | 0.7519093 | 20.46049 | 165025.025 | 0.26 | | ^1B1g | 3 | 1.0459659 | 28.46218 | 229562.973 | 93.39 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2589081 | 7.04525 | 56823.770 | 0.15 | | ^3B1g | 2 | 0.6681880 | 18.18232 | 146650.321 | 0.74 | | ^3B1g | 3 | 1.0135933 | 27.58128 | 222458.005 | 98.07 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4625574 | 12.58683 | 101519.606 | 92.75 | | ^1B1u | 2 | 0.7820768 | 21.28139 | 171646.019 | 7.60 | | ^1B1u | 3 | 0.9385224 | 25.53849 | 205981.856 | 67.14 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0618887 | 1.68408 | 13582.991 | 99.53 | | ^3B1u | 2 | 0.2706605 | 7.36505 | 59403.105 | 0.25 | | ^3B1u | 3 | 0.8959195 | 24.37921 | 196631.595 | 96.22 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1038596 | 2.82616 | 22794.552 | 80.12 | | ^1B2g | 2 | 0.5926556 | 16.12698 | 130072.865 | 19.65 | | ^1B2g | 3 | 0.8951073 | 24.35711 | 196453.351 | 93.10 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0904057 | 2.46006 | 19841.756 | 95.82 | | ^3B2g | 2 | 0.5119405 | 13.93061 | 112357.943 | 38.81 | | ^3B2g | 3 | 0.8653204 | 23.54657 | 189915.872 | 97.90 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1038596 | 2.82616 | 22794.552 | 80.12 | | ^1B3g | 2 | 0.5926556 | 16.12698 | 130072.865 | 19.65 | | ^1B3g | 3 | 0.8951073 | 24.35711 | 196453.351 | 93.10 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0904057 | 2.46006 | 19841.756 | 95.82 | | ^3B3g | 2 | 0.5119405 | 13.93061 | 112357.943 | 38.81 | | ^3B3g | 3 | 0.8653204 | 23.54657 | 189915.872 | 97.90 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2681402 | 7.29647 | 58849.970 | 0.04 | | ^1Au | 2 | 0.7435018 | 20.23171 | 163179.791 | 0.29 | | ^1Au | 3 | 1.0003881 | 27.22195 | 219559.814 | 94.28 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2696490 | 7.33752 | 59181.107 | 0.17 | | ^3Au | 2 | 0.6576801 | 17.89639 | 144344.095 | 0.76 | | ^3Au | 3 | 0.9735817 | 26.49251 | 213676.493 | 98.26 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.0128858644 2 ^1Ag -199.0105730054 3 ^1Ag -198.6481903275 1 ^3Ag -198.4617284588 2 ^3Ag -198.3101552094 3 ^3Ag -198.2676329068 1 ^1B3u -199.2087421191 2 ^1B3u -198.6429912245 3 ^1B3u -198.3305001356 1 ^3B3u -199.2371258566 2 ^3B3u -198.7149811514 3 ^3B3u -198.3775831044 1 ^1B2u -199.2087421191 2 ^1B2u -198.6429912245 3 ^1B2u -198.3305001356 1 ^3B2u -199.2371258566 2 ^3B2u -198.7149811514 3 ^3B2u -198.3775831044 1 ^1B1g -199.0128862662 2 ^1B1g -198.5231167008 3 ^1B1g -198.2290601699 1 ^3B1g -199.0161178983 2 ^3B1g -198.6068380108 3 ^3B1g -198.2614327839 1 ^1B1u -198.8124686793 2 ^1B1u -198.4929492308 3 ^1B1u -198.3365036428 1 ^3B1u -199.2131373834 2 ^3B1u -199.0043655795 3 ^3B1u -198.3791065702 1 ^1B2g -199.1711664238 2 ^1B2g -198.6823704599 3 ^1B2g -198.3799187100 1 ^3B2g -199.1846203499 2 ^3B2g -198.7630855820 3 ^3B2g -198.4097056547 1 ^1B3g -199.1711664238 2 ^1B3g -198.6823704599 3 ^1B3g -198.3799187100 1 ^3B3g -199.1846203499 2 ^3B3g -198.7630855820 3 ^3B3g -198.4097056547 1 ^1Au -199.0068858506 2 ^1Au -198.5315242052 3 ^1Au -198.2746379169 1 ^3Au -199.0053770768 2 ^3Au -198.6173459503 3 ^3Au -198.3014442996 Total SCF energy: -198.6740565528 Total RSTAR energy: -199.2750260450 Total CC3 energy: -199.3055126148 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1365961 | 3.71697 | 29979.378 | 0.05 | | ^1Ag | 2 | 0.1401982 | 3.81499 | 30769.939 | 0.07 | | ^1Ag | 3 | 0.5095449 | 13.86542 | 111832.172 | 7.48 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8103027 | 22.04946 | 177840.888 | 95.58 | | ^3Ag | 2 | 0.9594882 | 26.10900 | 210583.312 | 96.33 | | ^3Ag | 3 | 0.9789072 | 26.63742 | 214845.296 | 5.52 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0592933 | 1.61345 | 13013.381 | 78.74 | | ^1B3u | 2 | 0.5106097 | 13.89440 | 112065.866 | 18.58 | | ^1B3u | 3 | 0.9327625 | 25.38176 | 204717.704 | 68.22 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0376474 | 1.02444 | 8262.657 | 95.45 | | ^3B3u | 2 | 0.4330048 | 11.78266 | 95033.570 | 35.83 | | ^3B3u | 3 | 0.8868431 | 24.13223 | 194639.551 | 94.34 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0592933 | 1.61345 | 13013.381 | 78.74 | | ^1B2u | 2 | 0.5106097 | 13.89440 | 112065.866 | 18.58 | | ^1B2u | 3 | 0.9327625 | 25.38176 | 204717.704 | 68.22 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0376474 | 1.02444 | 8262.657 | 95.45 | | ^3B2u | 2 | 0.4330048 | 11.78266 | 95033.570 | 35.83 | | ^3B2u | 3 | 0.8868431 | 24.13223 | 194639.551 | 94.34 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.1365951 | 3.71694 | 29979.152 | 0.03 | | ^1B1g | 2 | 0.5221135 | 14.20743 | 114590.669 | 0.06 | | ^1B1g | 3 | 0.9885254 | 26.89914 | 216956.240 | 0.19 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1315841 | 3.58059 | 28879.370 | 0.10 | | ^3B1g | 2 | 0.4402801 | 11.98063 | 96630.312 | 0.19 | | ^3B1g | 3 | 0.9773801 | 26.59587 | 214510.137 | 0.07 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4354911 | 11.85032 | 95579.251 | 86.85 | | ^1B1u | 2 | 0.5866327 | 15.96309 | 128750.992 | 9.99 | | ^1B1u | 3 | 0.8986950 | 24.45473 | 197240.749 | 59.81 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0789819 | 2.14921 | 17334.524 | 99.47 | | ^3B1u | 2 | 0.1458032 | 3.96751 | 32000.099 | 0.11 | | ^3B1u | 3 | 0.1470109 | 4.00037 | 32265.166 | 0.67 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.0860398 | 2.34126 | 18883.563 | 68.71 | | ^1B2g | 2 | 0.4804051 | 13.07249 | 105436.726 | 28.58 | | ^1B2g | 3 | 0.8887856 | 24.18509 | 195065.882 | 84.89 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0811372 | 2.20786 | 17807.563 | 92.25 | | ^3B2g | 2 | 0.3919095 | 10.66440 | 86014.188 | 52.60 | | ^3B2g | 3 | 0.8595651 | 23.38995 | 188652.722 | 96.18 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.0860398 | 2.34126 | 18883.563 | 68.71 | | ^1B3g | 2 | 0.4804051 | 13.07249 | 105436.726 | 28.58 | | ^1B3g | 3 | 0.8887856 | 24.18509 | 195065.882 | 84.89 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0811372 | 2.20786 | 17807.563 | 92.25 | | ^3B3g | 2 | 0.3919095 | 10.66440 | 86014.188 | 52.60 | | ^3B3g | 3 | 0.8595651 | 23.38995 | 188652.722 | 96.18 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1442910 | 3.92636 | 31668.203 | 0.03 | | ^1Au | 2 | 0.5119071 | 13.92970 | 112350.615 | 0.06 | | ^1Au | 3 | 0.9966616 | 27.12054 | 218741.946 | 90.05 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1458034 | 3.96751 | 32000.144 | 0.11 | | ^3Au | 2 | 0.4264432 | 11.60411 | 93593.464 | 0.18 | | ^3Au | 3 | 0.9516896 | 25.89679 | 208871.733 | 7.60 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.1689165161 2 ^1Ag -199.1653144574 3 ^1Ag -198.7959677441 1 ^3Ag -198.4952098989 2 ^3Ag -198.3460244357 3 ^3Ag -198.3266054083 1 ^1B3u -199.2462192891 2 ^1B3u -198.7949029562 3 ^1B3u -198.3727501136 1 ^3B3u -199.2678651774 2 ^3B3u -198.8725078073 3 ^3B3u -198.4186695578 1 ^1B2u -199.2462192891 2 ^1B2u -198.7949029562 3 ^1B2u -198.3727501136 1 ^3B2u -199.2678651774 2 ^3B2u -198.8725078073 3 ^3B2u -198.4186695578 1 ^1B1g -199.1689175463 2 ^1B1g -198.7833991048 3 ^1B1g -198.3169872425 1 ^3B1g -199.1739285224 2 ^3B1g -198.8652325135 3 ^3B1g -198.3281325068 1 ^1B1u -198.8700214981 2 ^1B1u -198.7188799244 3 ^1B1u -198.4068176292 1 ^3B1u -199.2265307122 2 ^3B1u -199.1597094358 3 ^3B1u -199.1585017014 1 ^1B2g -199.2194727689 2 ^1B2g -198.8251075367 3 ^1B2g -198.4167270511 1 ^3B2g -199.2243753850 2 ^3B2g -198.9136031344 3 ^3B2g -198.4459475607 1 ^1B3g -199.2194727689 2 ^1B3g -198.8251075367 3 ^1B3g -198.4167270511 1 ^3B3g -199.2243753850 2 ^3B3g -198.9136031344 3 ^3B3g -198.4459475607 1 ^1Au -199.1612216617 2 ^1Au -198.7936055428 3 ^1Au -198.3088509671 1 ^3Au -199.1597092279 2 ^3Au -198.8790694101 3 ^3Au -198.3538229659 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 27772.980 5465.553 Date and time (Linux) : Wed Oct 9 12:40:07 2019 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 7 hours 42 minutes 54 seconds Total wall time used in DALTON: 1 hour 31 minutes 6 seconds Date and time (Linux) : Wed Oct 9 12:40:07 2019 Host name : nazare014.cluster