************************************************************************ *************** 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 10:07:58 2019 Host name : nazare020.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 1.900 ******************************************************************* *********** 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 0.95000000 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 0.9500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000 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: 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 9.602771 0.000000 1.000000 0.000000 IC 9.602771 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 52628.46 MHz ( 1.755496 cm-1) @ Nuclear repulsion energy : 42.631578947368 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 0.30 seconds Total CPU time used in HERMIT: 0.32 seconds Total wall time used in HERMIT: 0.09 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 -26.404829 -2.061090 -0.736824 Huckel EHT eigenvalues for symmetry : 2 -0.876919 Huckel EHT eigenvalues for symmetry : 3 -0.876919 Huckel EHT eigenvalues for symmetry : 5 -26.403944 -1.343428 -0.420285 Huckel EHT eigenvalues for symmetry : 6 -0.583081 Huckel EHT eigenvalues for symmetry : 7 -0.583081 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:07:58 2019 Host name : nazare020.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 -198.112406918 3.78D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.990090 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.508077149 8.71D-01 -3.96D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.985348 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.532960396 2.20D-01 -2.49D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.992396 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.535031574 5.34D-02 -2.07D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.990074 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.535165603 5.98D-03 -1.34D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.990549 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.535167284 6.95D-04 -1.68D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.990501 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.535167309 6.97D-05 -2.55D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.990505 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.535167309 6.31D-06 -3.18D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.990505 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.535167309 7.04D-07 -2.10D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.535167309497 7.04D-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 -26.38118708 -2.16398337 -0.92536924 0.68784800 0.85442202 1.90951048 2.83138388 3.36181297 4.44143511 6.61316300 7.27153801 8.70123858 9.22708762 11.04317990 13.91110438 22.22951402 2 B3u -0.98056120 0.79031824 2.07038242 3.77311962 6.66593307 7.09872358 8.81355035 9.25313855 3 B2u -0.98056120 0.79031824 2.07038242 3.77311962 6.66593307 7.09872358 8.81355035 9.25313855 4 B1g 1.90951048 6.61316300 8.70123858 5 B1u -26.38009335 -1.34414381 0.53276248 0.96444348 1.38826999 2.52047541 3.03140849 3.63252810 7.03556201 8.01844737 8.31413926 9.00355629 10.85726225 13.73782291 19.11372147 22.39124795 6 B2g -0.52551427 0.96124965 3.23601909 4.35323711 7.50370804 8.90304975 9.38708075 10.45240351 7 B3g -0.52551427 0.96124965 3.23601909 4.35323711 7.50370804 8.90304975 9.38708075 10.45240351 8 Au 2.52047541 8.31413926 9.00355629 E(LUMO) : 0.53276248 au (symmetry 5) - E(HOMO) : -0.52551427 au (symmetry 7) ------------------------------------------ gap : 1.05827675 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.131 0.026 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.535167309497 @ Nuclear repulsion: 42.631578947368 @ Electronic energy: -241.166746256866 @ Final gradient norm: 0.000000704037 Date and time (Linux) : Wed Oct 9 10:07:58 2019 Host name : nazare020.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 0.7036 -0.0093 0.0050 0.0361 -0.0348 -0.0000 -0.2255 2 F :s -0.0110 0.6169 0.2601 -0.1915 -0.0939 -0.0000 -1.0592 3 F :s 0.0043 -0.0034 -0.0139 -0.5172 -0.0351 -0.0000 0.6120 4 F :s 0.0010 -0.1016 0.1767 1.9868 -0.0859 0.0000 -0.9126 5 F :pz -0.0047 -0.2660 0.6607 -0.1363 0.0586 0.0000 0.4118 6 F :pz 0.0027 0.0286 -0.0161 -0.0934 0.8006 -0.0000 -1.1107 7 F :pz 0.0015 0.0698 -0.0734 0.0416 -1.1747 -0.0000 0.5845 8 F :dxx 0.0008 -0.0026 0.0022 -0.0498 0.0066 0.0027 0.0782 9 F :dyy 0.0008 -0.0026 0.0022 -0.0498 0.0066 -0.0027 0.0782 10 F :dzz 0.0010 0.0088 -0.0108 -0.0552 -0.0145 -0.0000 0.0604 11 F :dxx 0.0016 -0.0046 -0.0037 -0.3689 -0.0335 -0.3210 0.6994 12 F :dyy 0.0016 -0.0046 -0.0037 -0.3689 -0.0335 0.3210 0.6994 13 F :dzz 0.0013 0.0140 -0.0272 -0.3822 -0.0347 -0.0000 0.0601 14 F :fxxz -0.0000 0.0003 -0.0020 0.0013 -0.0571 0.0088 0.0706 15 F :fyyz -0.0000 0.0003 -0.0020 0.0013 -0.0571 -0.0088 0.0706 16 F :fzzz 0.0000 -0.0049 0.0037 0.0087 -0.0517 0.0000 0.0707 Orbital 8 9 10 11 12 13 1 F :s 0.6497 -0.1760 -0.0000 0.0124 -0.0000 0.1663 2 F :s 2.9004 -0.7720 -0.0000 -0.2137 -0.0000 0.5104 3 F :s -0.7545 0.0136 0.0000 0.0418 0.0000 -0.2778 4 F :s 0.2093 0.3814 0.0000 -0.2110 -0.0000 -0.0674 5 F :pz 0.7415 2.3841 0.0000 0.7376 0.0000 0.3480 6 F :pz -1.4316 -3.5748 -0.0000 -0.0690 -0.0000 -3.6173 7 F :pz 0.1706 -0.3242 -0.0000 -0.1608 -0.0000 0.4640 8 F :dxx -0.1160 0.0138 0.0115 -0.1212 -0.4070 -0.1522 9 F :dyy -0.1160 0.0138 -0.0115 -0.1212 0.4070 -0.1522 10 F :dzz -0.1170 0.0029 -0.0000 0.2809 0.0000 0.1585 11 F :dxx -0.5049 -0.0337 -0.0530 0.2072 0.1821 -0.0057 12 F :dyy -0.5049 -0.0337 0.0530 0.2072 -0.1821 -0.0057 13 F :dzz -0.8192 0.2742 -0.0000 -0.0747 0.0000 -0.0846 14 F :fxxz 0.1016 0.2174 -0.3271 0.0640 -0.0004 0.6130 15 F :fyyz 0.1016 0.2174 0.3271 0.0640 0.0004 0.6130 16 F :fzzz 0.0863 0.3005 0.0000 -0.1878 0.0000 0.5138 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6681 -0.1808 0.2201 -2.4438 -0.1041 -0.0000 0.0363 2 F :px 0.0045 -0.8716 0.0937 3.9803 -0.4753 0.0000 3.1278 3 F :px -0.0596 0.8410 -0.1149 0.2532 0.1369 -0.0000 -0.3915 4 F :dxz -0.0111 0.0054 0.0144 0.0126 -0.2632 -0.0000 -0.1222 5 F :dxz -0.0281 0.0412 0.5984 0.1064 0.1952 0.0000 0.0904 6 F :fxxx -0.0011 0.0616 -0.0054 -0.2883 -0.0088 -0.1421 -0.5508 7 F :fxyy -0.0011 0.0616 -0.0054 -0.2883 -0.0088 0.4264 -0.5508 8 F :fxzz 0.0053 0.0597 0.0019 -0.3028 0.4414 -0.0000 -0.4574 Orbital 8 1 F :px 0.0174 2 F :px 0.1852 3 F :px -0.0214 4 F :dxz 0.7895 5 F :dxz -0.3675 6 F :fxxx -0.0942 7 F :fxyy -0.0942 8 F :fxzz 0.1169 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6681 -0.1808 0.2201 -2.4438 -0.1041 -0.0000 0.0363 2 F :py 0.0045 -0.8716 0.0937 3.9803 -0.4753 0.0000 3.1278 3 F :py -0.0596 0.8410 -0.1149 0.2532 0.1369 -0.0000 -0.3915 4 F :dyz -0.0111 0.0054 0.0144 0.0126 -0.2632 -0.0000 -0.1222 5 F :dyz -0.0281 0.0412 0.5984 0.1064 0.1952 0.0000 0.0904 6 F :fxxy -0.0011 0.0616 -0.0054 -0.2883 -0.0088 0.4264 -0.5508 7 F :fyyy -0.0011 0.0616 -0.0054 -0.2883 -0.0088 -0.1421 -0.5508 8 F :fyzz 0.0053 0.0597 0.0019 -0.3028 0.4414 0.0000 -0.4574 Orbital 8 1 F :py 0.0174 2 F :py 0.1852 3 F :py -0.0214 4 F :dyz 0.7895 5 F :dyz -0.3675 6 F :fxxy -0.0942 7 F :fyyy -0.0942 8 F :fyzz 0.1169 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0054 -0.0229 0.8141 2 F :dxy 0.6420 0.1059 -0.3641 3 F :fxyz -0.0175 0.6541 0.0008 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7026 0.0044 0.0003 0.0091 -0.1359 -0.0000 -0.0295 2 F :s -0.0148 0.7026 -0.3647 0.1656 -0.7920 -0.0000 -0.2317 3 F :s 0.0051 0.0008 0.0188 -0.2102 -0.9023 0.0000 0.3747 4 F :s -0.0018 0.0804 -2.5829 0.4959 9.9518 -0.0000 1.6987 5 F :pz -0.0052 0.2254 0.3179 -0.7927 0.2912 -0.0000 -0.8818 6 F :pz 0.0079 -0.0282 0.0104 -0.1548 -0.1463 0.0000 -0.4601 7 F :pz 0.0033 -0.0487 1.9079 0.8230 -3.5934 0.0000 -1.0411 8 F :dxx 0.0010 0.0018 -0.0051 -0.0182 -0.0664 -0.0018 0.0397 9 F :dyy 0.0010 0.0018 -0.0051 -0.0182 -0.0664 0.0018 0.0397 10 F :dzz 0.0009 -0.0025 0.0114 -0.0201 -0.0754 0.0000 0.0173 11 F :dxx 0.0020 0.0046 0.0374 -0.1066 -0.7214 0.3991 0.0457 12 F :dyy 0.0020 0.0046 0.0374 -0.1066 -0.7214 -0.3991 0.0457 13 F :dzz 0.0002 -0.0037 -0.0833 -0.3432 -0.5248 0.0000 1.2726 14 F :fxxz -0.0003 0.0005 0.0058 0.0112 0.0178 0.0033 -0.0196 15 F :fyyz -0.0003 0.0005 0.0058 0.0112 0.0178 -0.0033 -0.0196 16 F :fzzz -0.0001 0.0014 0.0201 0.0298 -0.0182 0.0000 -0.0951 Orbital 8 9 10 11 12 1 F :s -0.4552 0.0343 0.1224 0.0000 -0.0000 2 F :s -2.2634 0.1745 0.6353 0.0000 -0.0000 3 F :s 1.2987 -0.6536 0.0572 -0.0000 0.0000 4 F :s -6.2660 0.1751 1.6912 0.0000 -0.0000 5 F :pz 0.1204 -2.4541 0.7143 -0.0000 -0.0000 6 F :pz -0.2659 5.7071 -0.3187 0.0000 0.0000 7 F :pz 1.9377 0.8479 -1.2800 0.0000 0.0000 8 F :dxx 0.1432 -0.0383 0.1303 0.1594 -0.3836 9 F :dyy 0.1432 -0.0383 0.1303 -0.1594 0.3836 10 F :dzz 0.1331 -0.0658 -0.2663 0.0000 0.0000 11 F :dxx 1.2211 -0.3044 -0.2191 -0.0232 0.2566 12 F :dyy 1.2211 -0.3044 -0.2191 0.0232 -0.2566 13 F :dzz 0.8489 -1.2728 0.8005 -0.0000 0.0000 14 F :fxxz 0.0133 -0.0782 -0.1151 -0.3590 -0.1746 15 F :fyyz 0.0133 -0.0782 -0.1151 0.3590 0.1746 16 F :fzzz 0.0103 -0.3686 -0.4058 -0.0000 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7694 -0.2125 -0.7380 -2.4960 -0.0000 -0.0246 0.2482 2 F :px 0.0047 -0.8681 0.9094 4.4527 0.0000 2.0237 -3.4051 3 F :px 0.0848 1.5420 -0.5203 0.1549 -0.0000 -0.5601 0.3084 4 F :dxz 0.0020 0.0140 -0.0148 0.0071 -0.0000 -0.6712 -0.5190 5 F :dxz 0.0023 -0.0376 1.1263 -0.5867 0.0000 0.5401 0.5389 6 F :fxxx 0.0006 0.0584 -0.0714 -0.2934 -0.1467 -0.3314 0.4892 7 F :fxyy 0.0006 0.0584 -0.0714 -0.2934 0.4400 -0.3314 0.4892 8 F :fxzz 0.0010 0.0617 -0.0852 -0.3307 -0.0000 -0.3708 0.5108 Orbital 8 1 F :px 0.8074 2 F :px -2.1572 3 F :px -0.2725 4 F :dxz -0.0766 5 F :dxz 1.0343 6 F :fxxx 0.3132 7 F :fxyy 0.3132 8 F :fxzz -0.5395 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7694 -0.2125 -0.7380 -2.4960 -0.0000 -0.0246 0.2482 2 F :py 0.0047 -0.8681 0.9094 4.4527 -0.0000 2.0237 -3.4051 3 F :py 0.0848 1.5420 -0.5203 0.1549 0.0000 -0.5601 0.3084 4 F :dyz 0.0020 0.0140 -0.0148 0.0071 -0.0000 -0.6712 -0.5190 5 F :dyz 0.0023 -0.0376 1.1263 -0.5867 0.0000 0.5401 0.5389 6 F :fxxy 0.0006 0.0584 -0.0714 -0.2934 0.4400 -0.3314 0.4892 7 F :fyyy 0.0006 0.0584 -0.0714 -0.2934 -0.1467 -0.3314 0.4892 8 F :fyzz 0.0010 0.0617 -0.0852 -0.3307 0.0000 -0.3708 0.5108 Orbital 8 1 F :py 0.8074 2 F :py -2.1572 3 F :py -0.2725 4 F :dyz -0.0766 5 F :dyz 1.0343 6 F :fxxy 0.3132 7 F :fyyy 0.3132 8 F :fyzz -0.5395 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0035 -0.3188 -0.7672 2 F :dxy 0.7982 0.0463 0.5131 3 F :fxyz 0.0065 0.7180 -0.3492 Total CPU time used in SIRIUS : 0.17 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 10:07:58 2019 Host name : nazare020.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 : -199.0527816123444893 Iter. 1: Coupled cluster CC2 energy : -199.0527553353671237 Iter. 2: Coupled cluster CC2 energy : -199.0551841978128209 Iter. 3: Coupled cluster CC2 energy : -199.0553495059762099 Iter. 4: Coupled cluster CC2 energy : -199.0553154638809588 Iter. 5: Coupled cluster CC2 energy : -199.0553169324975897 Iter. 6: Coupled cluster CC2 energy : -199.0553178006608732 Iter. 7: Coupled cluster CC2 energy : -199.0553178101816343 CC2 energy converged to within 0.10D-07 is -199.055317810182 Final 2-norm of the CC vector function: 3.06021281D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.5351673095 Total MP2 energy: -199.0527816123 Total CC2 energy: -199.0553178102 +--------------------------------------------+ ! 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. 82 Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0373783935 28.2285020379 2 1.1156709898 30.3589519564 3 1.1862640870 32.2798878466 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.017939416635102 @@ 1 2 -197.939646820344279 @@ 1 3 -197.869053723151922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4933 % Double Excitation Contribution : 2.5067 % ||T1||/||T2|| : 6.2364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.691962 | | 7 7 | 1 1 | 89 | | 0.691962 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.032817 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.032817 | | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.037312 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.037312 | | 6 5 2 1 | 1 2 1 3 | 43 30 | 11131 | 0.033925 | | 7 5 3 1 | 1 2 1 3 | 50 30 | 11453 | -0.033925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197477 Printed all double excitations greater than 0.031665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.3590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5973 % Double Excitation Contribution : 3.4027 % ||T1||/||T2|| : 5.3281 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 | | -0.276754 | | 6 6 | 1 1 | 82 | | 0.634957 | | 7 7 | 1 1 | 89 | | 0.634957 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.058542 | | 6 5 2 1 | 1 2 1 3 | 43 30 | 11131 | -0.038944 | | 7 5 3 1 | 1 2 1 3 | 50 30 | 11453 | -0.038944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.196568 Printed all double excitations greater than 0.036893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0068 % Double Excitation Contribution : 2.9932 % ||T1||/||T2|| : 5.6929 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 | | 0.919539 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.043518 | | 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.043518 | | 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | -0.045942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9227 Printed all single excitations greater than 0.196984 Printed all double excitations greater than 0.034602 -------------------------- 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. 82 Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9657441694 26.2792356429 2 1.0095654591 27.4716735918 3 1.1351341492 30.8885714630 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.089573640751610 @@ 1 2 -198.045752351113237 @@ 1 3 -197.920183661007684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3310 % Double Excitation Contribution (+/-): 0.3109 % / 0.3581 % ||T1||/||T2|| : 12.1852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.652767 | | 7 7 | 1 1 | 89 | | 0.652767 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.024048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9235 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.016358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1383 % Double Excitation Contribution (+/-): 0.2674 % / 0.5943 % ||T1||/||T2|| : 10.7258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.688316 | | 7 7 | 1 1 | 89 | | -0.688316 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.029507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0020 % Double Excitation Contribution (+/-): 0.3326 % / 0.6654 % ||T1||/||T2|| : 9.9598 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 | | 0.956119 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.021820 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.021820 | | 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.028728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019980 ******************************************************************************* -------------------------- 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. 53 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5695842420 15.4991756483 2 0.8960345111 24.3823393477 3 1.1664029416 31.7394385869 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.485733568205603 @@ 2 2 -198.159283299054266 @@ 2 3 -197.888914868602228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4357 % Double Excitation Contribution : 2.5643 % ||T1||/||T2|| : 6.1641 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 | | 0.932625 | | 5 6 | 2 1 | 53 | | -0.306890 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.046538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197419 Printed all double excitations greater than 0.032027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8586 % Double Excitation Contribution : 3.1414 % ||T1||/||T2|| : 5.5527 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 | | 0.293716 | | 5 6 | 2 1 | 53 | | 0.928777 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.053945 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.046628 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.037224 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.043896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196834 Printed all double excitations greater than 0.035448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6939 % Double Excitation Contribution : 4.3061 % ||T1||/||T2|| : 4.7141 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 | | 0.969565 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.048952 | | 6 1 5 1 | 7 5 1 3 | 44 31 | 2084 | -0.042143 | | 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.053009 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.057278 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.047397 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.073547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195646 Printed all double excitations greater than 0.041502 ******************************************************************************* -------------------------- 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. 53 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5137799052 13.9806624000 2 0.8654983758 23.5514088367 3 1.1327652707 30.8241110020 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.541537904972898 @@ 2 2 -198.189819434390984 @@ 2 3 -197.922552539434179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1706 % Double Excitation Contribution (+/-): 0.2599 % / 0.5695 % ||T1||/||T2|| : 10.9347 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 | | 0.914938 | | 5 6 | 2 1 | 53 | | -0.373782 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.022866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9382 % Double Excitation Contribution (+/-): 0.3343 % / 0.7275 % ||T1||/||T2|| : 9.6531 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 | | 0.358900 | | 5 6 | 2 1 | 53 | | 0.911203 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.023285 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.021113 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.023889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5844 % Double Excitation Contribution (+/-): 0.4674 % / 0.9481 % ||T1||/||T2|| : 8.3452 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 | | 0.956918 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.033213 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.026865 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.035828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.023796 ******************************************************************************* -------------------------- 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. 56 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5695842420 15.4991756483 2 0.8960345111 24.3823393477 3 1.1664029416 31.7394385869 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.485733568205632 @@ 3 2 -198.159283299054295 @@ 3 3 -197.888914868602257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4357 % Double Excitation Contribution : 2.5643 % ||T1||/||T2|| : 6.1641 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 | | 0.932625 | | 5 7 | 2 1 | 56 | | -0.306890 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.046538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197419 Printed all double excitations greater than 0.032027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8586 % Double Excitation Contribution : 3.1414 % ||T1||/||T2|| : 5.5527 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 | | 0.293716 | | 5 7 | 2 1 | 56 | | 0.928777 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.037224 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.046628 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.053945 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.043896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196834 Printed all double excitations greater than 0.035448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6939 % Double Excitation Contribution : 4.3061 % ||T1||/||T2|| : 4.7141 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 | | 0.969565 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.053009 | | 7 1 5 1 | 6 9 2 3 | 50 35 | 2362 | -0.042143 | | 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.048952 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.073547 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.047397 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.057278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195646 Printed all double excitations greater than 0.041502 ******************************************************************************* -------------------------- 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. 56 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5137799052 13.9806624000 2 0.8654983758 23.5514088367 3 1.1327652707 30.8241110020 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.541537904972898 @@ 3 2 -198.189819434391012 @@ 3 3 -197.922552539434207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1706 % Double Excitation Contribution (+/-): 0.2599 % / 0.5695 % ||T1||/||T2|| : 10.9347 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 | | 0.914938 | | 5 7 | 2 1 | 56 | | -0.373782 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.022866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9382 % Double Excitation Contribution (+/-): 0.3343 % / 0.7275 % ||T1||/||T2|| : 9.6531 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 | | 0.358900 | | 5 7 | 2 1 | 56 | | 0.911203 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.023889 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.023285 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.021113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5844 % Double Excitation Contribution (+/-): 0.4674 % / 0.9481 % ||T1||/||T2|| : 8.3452 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 | | 0.956918 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.033213 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.035828 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.026865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.023796 ******************************************************************************* -------------------------- 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. 37 Start vector guessed from diagonal ... selected element no. 30 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 1.0336489872 28.1270197299 2 1.0373785906 28.2285073999 3 1.2710107379 34.5859615233 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.021668822945543 @@ 4 2 -198.017939219587078 @@ 4 3 -197.784307072307939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.1270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3249 % Double Excitation Contribution : 2.6751 % ||T1||/||T2|| : 6.0317 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 | | 0.689445 | | 7 6 | 1 1 | 30 | | -0.689445 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.033518 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.033518 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.033518 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.033518 | | 6 5 3 1 | 2 9 1 3 | 18 37 | 14899 | -0.033457 | | 3 5 6 1 | 5 7 1 2 | 34 21 | 14227 | 0.033457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197307 Printed all double excitations greater than 0.032712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.2285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1347 % Double Excitation Contribution : 2.8653 % ||T1||/||T2|| : 5.8224 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 | | 0.690687 | | 7 6 | 1 1 | 30 | | 0.690690 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.035488 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.038995 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.035488 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.038995 | | 6 5 3 1 | 2 9 1 3 | 18 37 | 14899 | -0.033864 | | 3 5 6 1 | 5 7 1 2 | 34 21 | 14227 | -0.033864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197114 Printed all double excitations greater than 0.033854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.5860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7214 % Double Excitation Contribution : 4.2786 % ||T1||/||T2|| : 4.7299 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 | | 0.687063 | | 3 2 | 1 1 | 10 | | 0.687052 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 3 13 1 2 | 3 82 | 16819 | -0.053703 | | 6 1 3 5 | 3 10 1 1 | 19 66 | 16147 | -0.053704 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.044634 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.044635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195675 Printed all double excitations greater than 0.041370 ******************************************************************************* -------------------------- 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. 37 Start vector guessed from diagonal ... selected element no. 30 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 1.0095653132 27.4716696231 2 1.0346829947 28.1551565042 3 1.2582450282 34.2385888923 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.045752496962052 @@ 4 2 -198.020634815485295 @@ 4 3 -197.797072781992171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.4717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1382 % Double Excitation Contribution (+/-): 0.2674 % / 0.5943 % ||T1||/||T2|| : 10.7258 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 | | 0.688315 | | 7 6 | 1 1 | 30 | | 0.688317 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005402 | | 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.004693 | | 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005131 | | 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.006910 | | 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.004947 | | 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.005402 | | 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.006910 | | 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.004947 | | 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005131 | | 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.004469 | | 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004404 | | 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.005474 | | 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.004693 | | 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.005474 | | 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.004469 | | 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004404 | | 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.003929 | | 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | 0.004324 | | 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.007069 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (+) 5758 | 0.004320 | | 3 1 2 1 | 2 12 1 3 | 11 38 | (+) 6226 | 0.006043 | | 6 1 7 1 | 5 9 1 2 | 41 22 | (+) 5568 | 0.006043 | | 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.007069 | | 8 2 5 2 | 3 3 2 1 | 29 42 | (+) 6416 | 0.004320 | | 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.008330 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.011965 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.012046 | | 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.005107 | | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.013889 | | 4 5 1 5 | 1 14 3 1 | 7 67 | (+) 7469 | -0.004221 | | 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.005007 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005564 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.008134 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007519 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.009363 | | 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.004362 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.011965 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.012046 | | 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.005107 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | -0.004126 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.008516 | | 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.003927 | | 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.013291 | | 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.008329 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005564 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.008134 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.007519 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.009362 | | 7 5 6 5 | 1 13 1 1 | 30 66 | (+) 7449 | -0.003853 | | 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.004818 | | 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.013290 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.015617 | | 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.004362 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.004126 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.008516 | | 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.003927 | | 4 6 1 6 | 1 1 3 1 | 7 82 | (+) 8114 | -0.003853 | | 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.004818 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.013889 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.015617 | | 8 6 5 6 | 2 3 2 1 | 28 84 | (+) 8221 | 0.004221 | | 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.005007 | | 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.008075 | | 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.011295 | | 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.008651 | | 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004789 | | 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.009262 | | 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.007267 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.004886 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.007455 | | 8 5 1 1 | 1 9 2 3 | 4 37 | (+) 14885 | 0.004168 | | 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.006030 | | 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | 0.004406 | | 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.006426 | | 7 5 2 1 | 1 9 1 2 | 10 23 | (-) 14289 | 0.004256 | | 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007323 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.004886 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.007455 | | 6 5 3 1 | 4 7 1 2 | 20 21 | (+) 14213 | 0.004168 | | 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.006030 | | 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | 0.004406 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.007842 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.006864 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.015463 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.016117 | | 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.004081 | | 6 5 3 1 | 3 10 1 3 | 19 38 | (-) 14943 | -0.003747 | | 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.009262 | | 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.007267 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.007842 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.006864 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.015463 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.016117 | | 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.007323 | | 3 5 6 1 | 6 8 1 2 | 35 22 | (-) 14271 | -0.003747 | | 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.006426 | | 3 5 6 1 | 1 10 1 3 | 30 38 | (-) 14954 | 0.004256 | | 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.011295 | | 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.008651 | | 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.004081 | | 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.008075 | | 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004789 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.004902 | | 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | -0.004006 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.004903 | | 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | -0.004006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.003713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0186 % Double Excitation Contribution (+/-): 0.2969 % / 0.6845 % ||T1||/||T2|| : 10.0448 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 | | 0.695678 | | 7 6 | 1 1 | 30 | | -0.695678 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005507 | | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.004244 | | 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | 0.006137 | | 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005076 | | 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.007221 | | 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005076 | | 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | 0.005508 | | 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | -0.007221 | | 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | -0.005076 | | 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | 0.005076 | | 7 6 5 5 | 1 1 2 2 | 45 45 | (-) 3037 | -0.004525 | | 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | -0.004585 | | 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | 0.004492 | | 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | 0.004492 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.004244 | | 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.006137 | | 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.004492 | | 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.004585 | | 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004492 | | 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.005606 | | 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.005607 | | 8 5 6 6 | 3 5 1 1 | 54 56 | (-) 3794 | 0.004830 | | 8 5 6 6 | 1 6 1 1 | 52 57 | (+) 3860 | 0.004027 | | 8 5 6 6 | 2 6 1 1 | 53 57 | (-) 3861 | 0.004830 | | 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | 0.007523 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (+) 5758 | -0.004725 | | 3 1 2 1 | 2 12 1 3 | 11 38 | (+) 6226 | 0.007592 | | 6 1 7 1 | 5 9 1 2 | 41 22 | (+) 5568 | -0.007592 | | 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.007523 | | 8 2 5 2 | 3 3 2 1 | 29 42 | (+) 6416 | 0.004725 | | 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | 0.008762 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | 0.012750 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | -0.012510 | | 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | 0.005270 | | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.015155 | | 4 5 1 5 | 1 14 3 1 | 7 67 | (+) 7469 | 0.004612 | | 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | 0.005564 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005707 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.008339 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007706 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.009592 | | 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | -0.004450 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.012750 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.012510 | | 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.005270 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | 0.004215 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | -0.008711 | | 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | 0.004023 | | 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.014020 | | 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.008762 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | 0.005707 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | -0.008339 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | -0.007706 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | 0.009592 | | 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | -0.004916 | | 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | -0.014020 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.018687 | | 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.004450 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.004215 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.008711 | | 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.004023 | | 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.004916 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.015155 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.018686 | | 8 6 5 6 | 2 3 2 1 | 28 84 | (+) 8221 | 0.004612 | | 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.005564 | | 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | -0.010078 | | 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | -0.012114 | | 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | 0.009092 | | 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | -0.004976 | | 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | -0.009844 | | 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | 0.007479 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.005122 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.007776 | | 8 5 1 1 | 1 9 2 3 | 4 37 | (+) 14885 | 0.004380 | | 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.006307 | | 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | 0.004577 | | 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | -0.006704 | | 7 5 2 1 | 1 9 1 2 | 10 23 | (-) 14289 | -0.004054 | | 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007620 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | 0.005122 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | -0.007776 | | 6 5 3 1 | 4 7 1 2 | 20 21 | (+) 14213 | -0.004380 | | 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | 0.006308 | | 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | -0.004577 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.008328 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.007366 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.016254 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.016904 | | 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.004220 | | 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.009844 | | 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.007479 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | -0.008327 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.007366 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | 0.016254 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | -0.016904 | | 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | -0.007620 | | 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.006704 | | 3 5 6 1 | 1 10 1 3 | 30 38 | (-) 14954 | 0.004054 | | 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012115 | | 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.009092 | | 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | -0.004220 | | 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.010078 | | 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004976 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.005714 | | 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | -0.005522 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.005714 | | 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | 0.005522 | | 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | -0.004736 | | 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | 0.004736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.003963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4364 % Double Excitation Contribution (+/-): 0.5192 % / 1.0444 % ||T1||/||T2|| : 7.9345 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 | | 0.688303 | | 3 2 | 1 1 | 10 | | 0.688478 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | 0.026060 | | 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | 0.026052 | | 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | 0.027448 | | 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | 0.027456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198430 Printed all double excitations greater than 0.025009 ******************************************************************************* -------------------------- 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. 90 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8498877650 23.1266225088 2 0.8852175133 24.0879938631 3 1.0222895089 27.8179126012 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.205430045179355 @@ 5 2 -198.170100296906583 @@ 5 3 -198.033028301256962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2095 % Double Excitation Contribution : 2.7905 % ||T1||/||T2|| : 5.9022 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 | | 0.695559 | | 3 7 | 1 1 | 90 | | -0.695559 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.034903 | | 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | 0.034903 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.054143 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.054143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197190 Printed all double excitations greater than 0.033410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8707 % Double Excitation Contribution : 3.1293 % ||T1||/||T2|| : 5.5638 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 | | 0.659276 | | 3 7 | 1 1 | 90 | | 0.659276 | | 5 1 | 1 3 | 29 | | 0.246964 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.039434 | | 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.039434 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.052972 | | 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.042689 | | 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.042689 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.052972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196846 Printed all double excitations greater than 0.035380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9460 % Double Excitation Contribution : 3.0540 % ||T1||/||T2|| : 5.6341 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 | | 0.929437 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.070290 | | 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.037359 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.041723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.196922 Printed all double excitations greater than 0.034952 ******************************************************************************* -------------------------- 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. 90 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7972314072 21.6937701256 2 0.8294484371 22.5704401031 3 0.9146270111 24.8882670086 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.258086402981519 @@ 5 2 -198.225869373125448 @@ 5 3 -198.140690799054596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1986 % Double Excitation Contribution (+/-): 0.3100 % / 0.4914 % ||T1||/||T2|| : 11.1256 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 | | 0.693288 | | 3 7 | 1 1 | 90 | | 0.693288 | +-----------------------------------------------------------------------------+ | 6 7 2 7 | 5 1 1 1 | 47 89 | (+) 8495 | -0.018339 | | 6 7 3 6 | 1 1 1 1 | 17 30 | (+) 19632 | 0.018339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199197 Printed all double excitations greater than 0.017904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0759 % Double Excitation Contribution (+/-): 0.2985 % / 0.6255 % ||T1||/||T2|| : 10.3546 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 | | -0.700491 | | 3 7 | 1 1 | 90 | | 0.700491 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.021582 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.021582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2655 % Double Excitation Contribution (+/-): 0.2404 % / 0.4941 % ||T1||/||T2|| : 11.6252 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 | | 0.906121 | | 5 1 | 2 3 | 30 | | -0.394778 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.017245 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.017161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199264 Printed all double excitations greater than 0.017141 ******************************************************************************* -------------------------- 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. 53 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7364350152 20.0394161430 2 0.9177309066 24.9727283019 3 0.9869888671 26.8573332732 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.318882795027463 @@ 6 2 -198.137586903544531 @@ 6 3 -198.068328943096731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9596 % Double Excitation Contribution : 3.0404 % ||T1||/||T2|| : 5.6471 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 | | 0.975435 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.048750 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.045620 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.043263 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.037577 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.052254 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.042520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196936 Printed all double excitations greater than 0.034874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7856 % Double Excitation Contribution : 3.2144 % ||T1||/||T2|| : 5.4872 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 | | 0.943923 | | 5 2 | 1 1 | 22 | | -0.250765 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.046119 | | 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.036802 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.054449 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.045551 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.040922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196759 Printed all double excitations greater than 0.035858 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4169 % Double Excitation Contribution : 3.5831 % ||T1||/||T2|| : 5.1874 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 | | 0.231471 | | 5 2 | 1 1 | 22 | | 0.888657 | | 5 2 | 2 1 | 23 | | -0.331310 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.038965 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.040419 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.068652 | | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.041472 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.049064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196384 Printed all double excitations greater than 0.037858 ******************************************************************************* -------------------------- 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. 53 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7176509306 19.5282752005 2 0.9044064207 24.6101505968 3 0.9415788878 25.6216648809 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.337666879605280 @@ 6 2 -198.150911389439642 @@ 6 3 -198.113738922346869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9969 % Double Excitation Contribution (+/-): 0.3343 % / 0.6687 % ||T1||/||T2|| : 9.9345 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 | | 0.986747 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.024137 | | 6 1 1 1 | 2 6 2 3 | 9 32 | (+) 8645 | 0.023231 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.021252 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.023723 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.021272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9964 % Double Excitation Contribution (+/-): 0.2851 % / 0.7185 % ||T1||/||T2|| : 9.9320 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 | | 0.862190 | | 5 2 | 1 1 | 22 | | -0.478738 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.021099 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.022948 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.020501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8310 % Double Excitation Contribution (+/-): 0.3844 % / 0.7846 % ||T1||/||T2|| : 9.1949 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 | | 0.471895 | | 5 2 | 1 1 | 22 | | 0.771880 | | 5 2 | 2 1 | 23 | | -0.389111 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.028192 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.030994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021624 ******************************************************************************* -------------------------- 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. 56 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7364350152 20.0394161430 2 0.9177309066 24.9727283019 3 0.9869888671 26.8573332732 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.318882795027491 @@ 7 2 -198.137586903544559 @@ 7 3 -198.068328943096731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9596 % Double Excitation Contribution : 3.0404 % ||T1||/||T2|| : 5.6471 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 | | 0.975435 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.048750 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.045620 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.042520 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.052254 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.037577 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.043263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196936 Printed all double excitations greater than 0.034874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7856 % Double Excitation Contribution : 3.2144 % ||T1||/||T2|| : 5.4872 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 | | 0.943923 | | 5 3 | 1 1 | 25 | | -0.250765 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.046119 | | 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.036802 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.045551 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.054449 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.040922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196759 Printed all double excitations greater than 0.035858 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4169 % Double Excitation Contribution : 3.5831 % ||T1||/||T2|| : 5.1874 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 | | 0.231471 | | 5 3 | 1 1 | 25 | | 0.888657 | | 5 3 | 2 1 | 26 | | -0.331310 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.038965 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.040419 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.068652 | | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.041472 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.049064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196384 Printed all double excitations greater than 0.037858 ******************************************************************************* -------------------------- 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. 56 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7176509306 19.5282752005 2 0.9044064207 24.6101505968 3 0.9415788878 25.6216648809 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.337666879605280 @@ 7 2 -198.150911389439642 @@ 7 3 -198.113738922346869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9969 % Double Excitation Contribution (+/-): 0.3343 % / 0.6687 % ||T1||/||T2|| : 9.9345 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 | | 0.986747 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.024137 | | 8 1 2 1 | 1 10 1 3 | 22 36 | (+) 11854 | 0.023231 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.021272 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.023723 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.021252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9964 % Double Excitation Contribution (+/-): 0.2851 % / 0.7185 % ||T1||/||T2|| : 9.9320 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 | | 0.862190 | | 5 3 | 1 1 | 25 | | -0.478738 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.021099 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.020501 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.022948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8310 % Double Excitation Contribution (+/-): 0.3844 % / 0.7846 % ||T1||/||T2|| : 9.1949 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 | | 0.471895 | | 5 3 | 1 1 | 25 | | 0.771880 | | 5 3 | 2 1 | 26 | | -0.389111 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.028192 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.030994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021624 ******************************************************************************* -------------------------- 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. 37 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8498875976 23.1266179541 2 0.8512482164 23.1636422741 3 1.4584036081 39.6851809129 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.205430212561055 @@ 8 2 -198.204069593797044 @@ 8 3 -197.596914202091455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2095 % Double Excitation Contribution : 2.7905 % ||T1||/||T2|| : 5.9022 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 | | 0.695562 | | 3 6 | 1 1 | 30 | | 0.695555 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 9 5 1 1 | 9 14 | 1257 | -0.034904 | | 5 3 1 2 | 2 5 2 1 | 16 14 | 1264 | -0.034904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197190 Printed all double excitations greater than 0.033409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3087 % Double Excitation Contribution : 2.6913 % ||T1||/||T2|| : 6.0131 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 | | 0.695647 | | 3 6 | 1 1 | 30 | | -0.695644 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 9 5 1 1 | 9 14 | 1257 | 0.034837 | | 5 3 1 2 | 2 5 2 1 | 16 14 | 1264 | -0.034837 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.032966 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.032966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197290 Printed all double excitations greater than 0.032810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6808 % Double Excitation Contribution : 4.3192 % ||T1||/||T2|| : 4.7066 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 | | 0.690471 | | 7 2 | 1 1 | 10 | | 0.690519 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 5 3 1 | 29 14 | 1277 | -0.052966 | | 5 3 1 2 | 8 5 3 1 | 36 14 | 1284 | -0.052963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195633 Printed all double excitations greater than 0.041566 ******************************************************************************* -------------------------- 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. 37 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8294492792 22.5704630199 2 0.8525275169 23.1984538131 3 1.4453291377 39.3294064767 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.225868530949271 @@ 8 2 -198.202790293237371 @@ 8 3 -197.609988672449333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0760 % Double Excitation Contribution (+/-): 0.2985 % / 0.6255 % ||T1||/||T2|| : 10.3548 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 | | 0.700489 | | 3 6 | 1 1 | 30 | | 0.700494 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.007924 | | 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | -0.004661 | | 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004661 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.007924 | | 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.006450 | | 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006450 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.017221 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.017221 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006330 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005953 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006331 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005953 | | 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004276 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004276 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.007633 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.007633 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.004569 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.005288 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.004570 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.005288 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | -0.006056 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.007544 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.009228 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.009228 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.007544 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007721 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007721 | | 1 7 5 6 | 8 4 2 1 | 77 33 | (-) 3149 | 0.003937 | | 2 7 6 6 | 2 4 1 1 | 84 33 | (-) 3156 | 0.003937 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014666 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005011 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009170 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.007513 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007845 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.010486 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007513 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007845 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007688 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009170 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004536 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.010486 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005084 | | 1 6 5 7 | 8 2 2 1 | 77 38 | (+) 3629 | -0.003939 | | 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | -0.004557 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004536 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.008399 | | 2 6 6 7 | 1 5 1 1 | 83 41 | (+) 3923 | -0.003939 | | 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | -0.004557 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.008399 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005084 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005259 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.008581 | | 6 4 1 2 | 1 2 2 1 | 8 23 | (+) 5632 | -0.004516 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016583 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.005479 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005152 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.007358 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005086 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005422 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.005008 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005388 | | 1 7 6 5 | 5 2 1 2 | 57 46 | (+) 7245 | 0.003896 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004608 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.004849 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.004232 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.004949 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007275 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.004784 | | 5 5 2 7 | 4 1 1 1 | 25 55 | (+) 7825 | 0.003952 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005259 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.008581 | | 7 1 1 2 | 1 5 2 1 | 8 26 | (+) 10460 | -0.004516 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016584 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005479 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.007358 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005086 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005152 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.005008 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005388 | | 4 6 6 5 | 2 2 1 2 | 54 46 | (+) 11866 | 0.003896 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004608 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005423 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.004232 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.004949 | | 8 5 2 6 | 1 7 1 1 | 22 58 | (+) 12650 | -0.003952 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.004849 | | 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.004784 | | 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | 0.006056 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007688 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011803 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014666 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.014125 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.005011 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.004880 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.008365 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006984 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007518 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.004701 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011803 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.006653 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.006094 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.012474 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.004880 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.008365 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006984 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007518 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.004691 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.012474 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.016080 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.004701 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.006653 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.004691 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.014124 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.016079 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.006094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.003845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9965 % Double Excitation Contribution (+/-): 0.3220 % / 0.6815 % ||T1||/||T2|| : 9.9324 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 | | 0.701682 | | 3 6 | 1 1 | 30 | | -0.701681 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | 0.008065 | | 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.004733 | | 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004733 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.008065 | | 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | -0.006570 | | 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006570 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.017583 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.017583 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.006819 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.006467 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006819 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.006466 | | 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | 0.004335 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004335 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.007861 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.007860 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.004840 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.005567 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.004840 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.005567 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | 0.006353 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | 0.007726 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.009486 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | 0.009486 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.007726 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | 0.007860 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007860 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.015546 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005675 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | -0.009366 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.008050 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.008111 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.012635 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | -0.008050 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | -0.008111 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007860 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009366 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | -0.004491 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004995 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | 0.012635 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | 0.005189 | | 1 6 5 7 | 8 2 2 1 | 77 38 | (+) 3629 | -0.004606 | | 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | -0.004149 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.004995 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.009843 | | 2 6 6 7 | 1 5 1 1 | 83 41 | (+) 3923 | 0.004606 | | 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | 0.004149 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | 0.009843 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005189 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | -0.005357 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.008797 | | 6 4 1 2 | 1 2 2 1 | 8 23 | (+) 5632 | 0.004601 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.016946 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.005546 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005151 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.007496 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005151 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.004657 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.005085 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005462 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004657 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | -0.004901 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | -0.004406 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.004901 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.004803 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.006610 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.005183 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005357 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.008797 | | 7 1 1 2 | 1 5 2 1 | 8 26 | (+) 10460 | -0.004601 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016946 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | 0.005546 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | -0.007496 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005151 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | 0.005151 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | -0.005085 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.005462 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | 0.004657 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | 0.004657 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.004406 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.004901 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.004901 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.005183 | | 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | 0.006353 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | 0.007860 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | -0.011987 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.015546 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.014660 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.005675 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.004959 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.008491 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.007083 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007627 | | 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | -0.004490 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | -0.004750 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011987 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | -0.006739 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | -0.006169 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.014779 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | 0.004959 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | -0.008491 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.007083 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.007627 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.004741 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | -0.014779 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.016510 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.004750 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.006739 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.004741 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.014661 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.016510 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.006169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.004007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.3294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4399 % Double Excitation Contribution (+/-): 0.5091 % / 1.0510 % ||T1||/||T2|| : 7.9434 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 | | 0.699190 | | 7 2 | 1 1 | 10 | | 0.699133 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.025306 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.026801 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | -0.025307 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.026803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024981 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 : -199.0553178101816343 Iter. 1: Coupled cluster CCSD energy : -199.0541014499251844 Iter. 2: Coupled cluster CCSD energy : -199.0590512987566854 Iter. 3: Coupled cluster CCSD energy : -199.0593022846758799 Iter. 4: Coupled cluster CCSD energy : -199.0593246441332838 Iter. 5: Coupled cluster CCSD energy : -199.0593369392157967 Iter. 6: Coupled cluster CCSD energy : -199.0593349999691100 Iter. 7: Coupled cluster CCSD energy : -199.0593345528979512 Iter. 8: Coupled cluster CCSD energy : -199.0593344319215134 Iter. 9: Coupled cluster CCSD energy : -199.0593344124071962 Iter. 10: Coupled cluster CCSD energy : -199.0593344097111412 CCSD energy converged to within 0.10D-07 is -199.059334409711 Final 2-norm of the CC vector function: 1.67027246D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.5351673095 Total RSTAR energy: -199.0553178102 Total CCSD energy: -199.0593344097 +--------------------------------------------+ ! 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 1.0376963993 28.2371554146 2 1.1202279348 30.4829527357 3 1.1884421493 32.3391559365 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.021638010411948 @@ 1 2 -197.939106474942946 @@ 1 3 -197.870892260388274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0369 % Double Excitation Contribution : 2.9631 % ||T1||/||T2|| : 5.7226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.687636 | | 7 7 | 1 1 | 89 | | 0.687636 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.037691 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.037691 | | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.041696 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.041696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197015 Printed all double excitations greater than 0.034427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.4830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8367 % Double Excitation Contribution : 4.1633 % ||T1||/||T2|| : 4.7978 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 | | -0.329046 | | 6 6 | 1 1 | 82 | | 0.618834 | | 7 7 | 1 1 | 89 | | 0.618834 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.053326 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.047789 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.047789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.195792 Printed all double excitations greater than 0.040808 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7424 % Double Excitation Contribution : 3.2576 % ||T1||/||T2|| : 5.4496 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 | | 0.898867 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.041267 | | 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.041267 | | 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | -0.049872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9021 Printed all single excitations greater than 0.196715 Printed all double excitations greater than 0.036098 -------------------------- 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 0.9655019954 26.2726457524 2 1.0107338731 27.5034677556 3 1.1353437697 30.8942755290 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.093832414306206 @@ 1 2 -198.048600536588253 @@ 1 3 -197.923990639963591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3530 % Double Excitation Contribution (+/-): 0.2980 % / 0.3490 % ||T1||/||T2|| : 12.3916 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 | | 0.205711 | | 3 3 | 1 1 | 47 | | 0.205711 | | 6 6 | 1 1 | 82 | | 0.647914 | | 7 7 | 1 1 | 89 | | 0.647914 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.023753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1634 % Double Excitation Contribution (+/-): 0.2088 % / 0.6278 % ||T1||/||T2|| : 10.8870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.684682 | | 7 7 | 1 1 | 89 | | -0.684682 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.030814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0044 % Double Excitation Contribution (+/-): 0.2643 % / 0.7312 % ||T1||/||T2|| : 9.9721 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 | | 0.954631 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.021516 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.021516 | | 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.030335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.019956 ******************************************************************************* -------------------------- 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 0.5715778055 15.5534232702 2 0.8976971973 24.4275833396 3 1.1693025537 31.8183410463 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.487756604251587 @@ 2 2 -198.161637212423301 @@ 2 3 -197.890031856014019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2107 % Double Excitation Contribution : 2.7893 % ||T1||/||T2|| : 5.9035 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 | | 0.927479 | | 5 6 | 2 1 | 53 | | -0.317433 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.036833 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.046874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197191 Printed all double excitations greater than 0.033402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4355 % Double Excitation Contribution : 3.5645 % ||T1||/||T2|| : 5.2014 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 | | 0.306369 | | 5 6 | 2 1 | 53 | | 0.920976 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.041553 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.062511 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.048217 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.047335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196403 Printed all double excitations greater than 0.037760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1894 % Double Excitation Contribution : 4.8106 % ||T1||/||T2|| : 4.4483 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 | | 0.964540 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.052488 | | 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.053146 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.058468 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.050701 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.083009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195130 Printed all double excitations greater than 0.043866 ******************************************************************************* -------------------------- 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 0.5137738704 13.9804981857 2 0.8662490624 23.5718360581 3 1.1340178243 30.8581947175 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.545560539266148 @@ 2 2 -198.193085347326161 @@ 2 3 -197.925316585428362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1381 % Double Excitation Contribution (+/-): 0.2152 % / 0.6467 % ||T1||/||T2|| : 10.7251 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 | | 0.909114 | | 5 6 | 2 1 | 53 | | -0.386122 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.018985 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.023573 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.020302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8918 % Double Excitation Contribution (+/-): 0.2723 % / 0.8359 % ||T1||/||T2|| : 9.4466 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 | | 0.373934 | | 5 6 | 2 1 | 53 | | 0.902392 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.022049 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.025794 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.021129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198889 Printed all double excitations greater than 0.021054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5003 % Double Excitation Contribution (+/-): 0.3969 % / 1.1028 % ||T1||/||T2|| : 8.1044 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 | | 0.950147 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | 0.025434 | | 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.030822 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.032851 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.024861 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.041355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.198495 Printed all double excitations greater than 0.024492 ******************************************************************************* -------------------------- 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 0.5715778055 15.5534232702 2 0.8976971973 24.4275833396 3 1.1693025537 31.8183410463 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.487756604251615 @@ 3 2 -198.161637212423329 @@ 3 3 -197.890031856014019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2107 % Double Excitation Contribution : 2.7893 % ||T1||/||T2|| : 5.9035 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 | | 0.927479 | | 5 7 | 2 1 | 56 | | -0.317433 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.036833 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.046874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197191 Printed all double excitations greater than 0.033402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4355 % Double Excitation Contribution : 3.5645 % ||T1||/||T2|| : 5.2014 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 | | 0.306369 | | 5 7 | 2 1 | 56 | | 0.920976 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.041553 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.048217 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.062511 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.047335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196403 Printed all double excitations greater than 0.037760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1894 % Double Excitation Contribution : 4.8106 % ||T1||/||T2|| : 4.4483 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 | | 0.964540 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.053146 | | 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.052488 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.050701 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.083009 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.058468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195130 Printed all double excitations greater than 0.043866 ******************************************************************************* -------------------------- 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 0.5137738704 13.9804981857 2 0.8662490624 23.5718360581 3 1.1340178243 30.8581947175 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.545560539266148 @@ 3 2 -198.193085347326189 @@ 3 3 -197.925316585428362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1381 % Double Excitation Contribution (+/-): 0.2152 % / 0.6467 % ||T1||/||T2|| : 10.7251 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 | | 0.909114 | | 5 7 | 2 1 | 56 | | -0.386122 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.018985 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.020302 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.023573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8918 % Double Excitation Contribution (+/-): 0.2723 % / 0.8359 % ||T1||/||T2|| : 9.4466 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 | | 0.373934 | | 5 7 | 2 1 | 56 | | 0.902392 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.021129 | | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.025794 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.022049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198889 Printed all double excitations greater than 0.021054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5003 % Double Excitation Contribution (+/-): 0.3969 % / 1.1028 % ||T1||/||T2|| : 8.1044 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 | | 0.950147 | +-----------------------------------------------------------------------------+ | 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | 0.025434 | | 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.030822 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.024861 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.041355 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.032851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.198495 Printed all double excitations greater than 0.024492 ******************************************************************************* -------------------------- 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 1.0353146820 28.1723455900 2 1.0376969222 28.2371696425 3 1.2733341175 34.6491838987 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.024019727713977 @@ 4 2 -198.021637487547025 @@ 4 3 -197.786000292218574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.1723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1427 % Double Excitation Contribution : 2.8573 % ||T1||/||T2|| : 5.8307 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 | | 0.685721 | | 7 6 | 1 1 | 30 | | -0.685721 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.036660 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.036660 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.036660 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.036660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197122 Printed all double excitations greater than 0.033807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.2372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5679 % Double Excitation Contribution : 3.4321 % ||T1||/||T2|| : 5.3044 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 | | 0.685967 | | 7 6 | 1 1 | 30 | | 0.685967 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.039288 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.043899 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.039288 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.043899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196538 Printed all double excitations greater than 0.037052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.6492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3458 % Double Excitation Contribution : 5.6542 % ||T1||/||T2|| : 4.0848 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 | | 0.679968 | | 3 2 | 1 1 | 10 | | 0.680034 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.061860 | | 8 1 1 5 | 3 13 1 2 | 3 82 | 16819 | -0.058731 | | 6 1 3 5 | 3 10 1 1 | 19 66 | 16147 | -0.058738 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.051614 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.051610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.194264 Printed all double excitations greater than 0.047557 ******************************************************************************* -------------------------- 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 1.0107326216 27.5034337010 2 1.0347293619 28.1564182190 3 1.2631259560 34.3714056943 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.048601788071636 @@ 4 2 -198.024605047849150 @@ 4 3 -197.796208453709141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1634 % Double Excitation Contribution (+/-): 0.2088 % / 0.6278 % ||T1||/||T2|| : 10.8870 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 | | 0.684683 | | 7 6 | 1 1 | 30 | | 0.684682 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005762 | | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.003725 | | 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.004127 | | 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005395 | | 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005230 | | 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.004966 | | 8 1 6 2 | 3 6 1 1 | 54 27 | (-) 1822 | -0.003664 | | 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.005762 | | 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005230 | | 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.004966 | | 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005395 | | 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.005228 | | 8 6 6 5 | 2 1 1 2 | 53 45 | (-) 3045 | -0.004500 | | 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004504 | | 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006015 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.003725 | | 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.004127 | | 4 5 2 6 | 3 6 1 1 | 24 57 | (-) 3832 | -0.003664 | | 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006015 | | 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.005228 | | 7 5 5 6 | 1 5 2 1 | 45 56 | (-) 3785 | 0.004500 | | 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004504 | | 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.003903 | | 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | 0.004211 | | 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | 0.003975 | | 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | 0.003975 | | 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.005896 | | 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.005896 | | 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007578 | | 4 5 1 5 | 2 13 1 1 | 2 66 | (-) 7421 | 0.003744 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.010000 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.012119 | | 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004181 | | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.013818 | | 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004075 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005361 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.009338 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.006600 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.009171 | | 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.004771 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.010000 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.012119 | | 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004181 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | -0.004033 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.010142 | | 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.014200 | | 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007578 | | 8 5 5 5 | 3 14 2 2 | 29 81 | (-) 8093 | 0.003744 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005361 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.009338 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.006600 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.009171 | | 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.005524 | | 7 5 6 5 | 2 13 1 1 | 31 66 | (-) 7450 | -0.003856 | | 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.014200 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.016998 | | 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.004771 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.004033 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.010142 | | 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.005524 | | 4 6 1 6 | 2 1 3 1 | 8 82 | (-) 8115 | 0.003856 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.013818 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.016998 | | 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004075 | | 4 1 6 6 | 3 4 1 1 | 55 56 | (-) 12504 | -0.003844 | | 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | -0.003715 | | 4 1 6 6 | 1 6 1 1 | 53 58 | (-) 12638 | -0.003844 | | 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.006836 | | 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.010811 | | 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.007937 | | 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004796 | | 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.007711 | | 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006230 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.006726 | | 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.005782 | | 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | 0.004190 | | 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004405 | | 7 5 2 1 | 1 9 1 2 | 10 23 | (-) 14289 | 0.003727 | | 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.006488 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.006726 | | 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.005782 | | 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | 0.004190 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.007631 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.007027 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.013593 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.015633 | | 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.004154 | | 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.007711 | | 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006230 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.007631 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.007027 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.013593 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.015633 | | 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.006488 | | 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004405 | | 3 5 6 1 | 1 10 1 3 | 30 38 | (-) 14954 | 0.003727 | | 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.010811 | | 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.007937 | | 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.004154 | | 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.006836 | | 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004796 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.005978 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.005978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.003659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9391 % Double Excitation Contribution (+/-): 0.2272 % / 0.8337 % ||T1||/||T2|| : 9.6571 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 | | 0.692286 | | 7 6 | 1 1 | 30 | | -0.692286 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.020763 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.020763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.3714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4161 % Double Excitation Contribution (+/-): 0.4398 % / 1.1442 % ||T1||/||T2|| : 7.8825 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 | | 0.684326 | | 3 2 | 1 1 | 10 | | 0.684277 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | 0.031273 | | 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | 0.031269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025171 ******************************************************************************* -------------------------- 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 0.8515882397 23.1728947786 2 0.8911332908 24.2489703591 3 1.0242451235 27.8711275820 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.207746170033033 @@ 5 2 -198.168201118880745 @@ 5 3 -198.035089286163753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9661 % Double Excitation Contribution : 3.0339 % ||T1||/||T2|| : 5.6534 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 | | 0.694209 | | 3 7 | 1 1 | 90 | | -0.694209 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.055863 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.039549 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.055863 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.039549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196943 Printed all double excitations greater than 0.034836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7507 % Double Excitation Contribution : 3.2493 % ||T1||/||T2|| : 5.4567 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 | | 0.656666 | | 3 7 | 1 1 | 90 | | 0.656666 | | 5 1 | 1 3 | 29 | | 0.253075 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.036661 | | 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.036661 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.052314 | | 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.037011 | | 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.037011 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.052314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.196724 Printed all double excitations greater than 0.036052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5517 % Double Excitation Contribution : 3.4483 % ||T1||/||T2|| : 5.2914 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 | | 0.921962 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 3 3 3 | 41 29 | 2729 | -0.038174 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.075947 | | 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.045678 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.039457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9278 Printed all single excitations greater than 0.196521 Printed all double excitations greater than 0.037139 ******************************************************************************* -------------------------- 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 0.7976095978 21.7040612143 2 0.8310953447 22.6152547388 3 0.9108746332 24.7861596105 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.261724811949023 @@ 5 2 -198.228239065046154 @@ 5 3 -198.148459776533826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2189 % Double Excitation Contribution (+/-): 0.2688 % / 0.5123 % ||T1||/||T2|| : 11.2705 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 | | 0.692473 | | 3 7 | 1 1 | 90 | | 0.692473 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.017924 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.017924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0959 % Double Excitation Contribution (+/-): 0.2358 % / 0.6683 % ||T1||/||T2|| : 10.4693 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 | | -0.699962 | | 3 7 | 1 1 | 90 | | 0.699962 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.020401 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.020401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2023 % Double Excitation Contribution (+/-): 0.1987 % / 0.5989 % ||T1||/||T2|| : 11.1519 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 | | 0.899051 | | 5 1 | 2 3 | 30 | | -0.409064 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.019402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.017862 ******************************************************************************* -------------------------- 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 0.7390086118 20.1094472712 2 0.9176341897 24.9700964989 3 0.9856961111 26.8221555926 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.320325797872357 @@ 6 2 -198.141700220054844 @@ 6 3 -198.073638298639480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7110 % Double Excitation Contribution : 3.2890 % ||T1||/||T2|| : 5.4226 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 | | 0.973144 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.047222 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.046694 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.044474 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.037105 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.059407 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.042767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196684 Printed all double excitations greater than 0.036271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1842 % Double Excitation Contribution : 3.8158 % ||T1||/||T2|| : 5.0206 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 | | 0.926613 | | 5 2 | 1 1 | 22 | | -0.296900 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.043057 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.041816 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.058937 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.044424 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.041665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196147 Printed all double excitations greater than 0.039068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3679 % Double Excitation Contribution : 4.6321 % ||T1||/||T2|| : 4.5374 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 | | 0.290100 | | 5 2 | 1 1 | 22 | | 0.856027 | | 5 2 | 2 1 | 23 | | -0.352865 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.062824 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.043312 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.079650 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.063017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195313 Printed all double excitations greater than 0.043045 ******************************************************************************* -------------------------- 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 0.7200447139 19.5934133575 2 0.9032454476 24.5785589100 3 0.9415299446 25.6203330680 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.339289695841018 @@ 6 2 -198.156088962131236 @@ 6 3 -198.117804465099994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0178 % Double Excitation Contribution (+/-): 0.2725 % / 0.7097 % ||T1||/||T2|| : 10.0407 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 | | 0.985771 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.023751 | | 6 1 1 1 | 2 6 2 3 | 9 32 | (+) 8645 | 0.020619 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.023810 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.025840 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.022101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9183 % Double Excitation Contribution (+/-): 0.2210 % / 0.8607 % ||T1||/||T2|| : 9.5628 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 | | 0.835696 | | 5 2 | 1 1 | 22 | | -0.517220 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.023786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7171 % Double Excitation Contribution (+/-): 0.3172 % / 0.9656 % ||T1||/||T2|| : 8.7721 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 | | 0.535255 | | 5 2 | 1 1 | 22 | | 0.721795 | | 5 2 | 2 1 | 23 | | -0.399919 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.029125 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.025355 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.035458 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.026677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198713 Printed all double excitations greater than 0.022653 ******************************************************************************* -------------------------- 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 0.7390086118 20.1094472712 2 0.9176341897 24.9700964989 3 0.9856961111 26.8221555926 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.320325797872357 @@ 7 2 -198.141700220054872 @@ 7 3 -198.073638298639480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7110 % Double Excitation Contribution : 3.2890 % ||T1||/||T2|| : 5.4226 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 | | 0.973144 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.047222 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.046694 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.042767 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.059407 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.037105 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.044474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196684 Printed all double excitations greater than 0.036271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1842 % Double Excitation Contribution : 3.8158 % ||T1||/||T2|| : 5.0206 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 | | 0.926613 | | 5 3 | 1 1 | 25 | | -0.296900 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.043057 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.041816 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.044424 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.058937 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.041665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196147 Printed all double excitations greater than 0.039068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3679 % Double Excitation Contribution : 4.6321 % ||T1||/||T2|| : 4.5374 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 | | 0.290100 | | 5 3 | 1 1 | 25 | | 0.856027 | | 5 3 | 2 1 | 26 | | -0.352865 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.062824 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.043312 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.079650 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.063017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195313 Printed all double excitations greater than 0.043045 ******************************************************************************* -------------------------- 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 0.7200447139 19.5934133575 2 0.9032454476 24.5785589100 3 0.9415299446 25.6203330680 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.339289695841018 @@ 7 2 -198.156088962131236 @@ 7 3 -198.117804465099994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0178 % Double Excitation Contribution (+/-): 0.2725 % / 0.7097 % ||T1||/||T2|| : 10.0407 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 | | 0.985771 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.023751 | | 8 1 2 1 | 1 10 1 3 | 22 36 | (+) 11854 | 0.020619 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.022101 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.025840 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.023810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9183 % Double Excitation Contribution (+/-): 0.2210 % / 0.8607 % ||T1||/||T2|| : 9.5628 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 | | 0.835696 | | 5 3 | 1 1 | 25 | | -0.517220 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.023786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7171 % Double Excitation Contribution (+/-): 0.3172 % / 0.9656 % ||T1||/||T2|| : 8.7721 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 | | 0.535255 | | 5 3 | 1 1 | 25 | | 0.721795 | | 5 3 | 2 1 | 26 | | -0.399919 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.029125 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.025355 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.035458 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.026677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198713 Printed all double excitations greater than 0.022653 ******************************************************************************* -------------------------- 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 0.8515881514 23.1728923766 2 0.8529885031 23.2109978845 3 1.4616081065 39.7723797514 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.207746258303303 @@ 8 2 -198.206345906612313 @@ 8 3 -197.597726303174085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9660 % Double Excitation Contribution : 3.0340 % ||T1||/||T2|| : 5.6533 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 | | 0.694209 | | 3 6 | 1 1 | 30 | | 0.694209 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.037450 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.037450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196943 Printed all double excitations greater than 0.034837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1114 % Double Excitation Contribution : 2.8886 % ||T1||/||T2|| : 5.7982 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 | | 0.694457 | | 3 6 | 1 1 | 30 | | -0.694457 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.036726 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.036726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197090 Printed all double excitations greater than 0.033992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.7724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1104 % Double Excitation Contribution : 4.8896 % ||T1||/||T2|| : 4.4104 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 | | 0.687876 | | 7 2 | 1 1 | 10 | | 0.687917 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 5 3 1 | 29 14 | 1277 | -0.058486 | | 5 3 1 2 | 8 5 3 1 | 36 14 | 1284 | -0.058483 | | 5 6 1 7 | 4 2 1 1 | 4 38 | 3556 | -0.046729 | | 5 6 1 7 | 10 5 2 1 | 24 41 | 3864 | -0.046726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195049 Printed all double excitations greater than 0.044225 ******************************************************************************* -------------------------- 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 0.8310949298 22.6152434506 2 0.8540483298 23.2398372373 3 1.4480282391 39.4028527610 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.228239479879477 @@ 8 2 -198.205286079864578 @@ 8 3 -197.611306170610504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0958 % Double Excitation Contribution (+/-): 0.2358 % / 0.6683 % ||T1||/||T2|| : 10.4690 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 | | 0.699963 | | 3 6 | 1 1 | 30 | | 0.699963 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.007513 | | 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | -0.004551 | | 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004551 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.007513 | | 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.006535 | | 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006535 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.016951 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.016951 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.005526 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005206 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.005526 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005206 | | 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004333 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004333 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.008030 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.008030 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.004648 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.005868 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.004648 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.005868 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.005891 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008033 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008033 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.005891 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.006634 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.006634 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.012273 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004302 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008488 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006389 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006912 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.009629 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006389 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.006912 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007033 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008488 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004353 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.009629 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005088 | | 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | -0.003986 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004353 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.006208 | | 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | -0.003986 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.006208 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005088 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.004090 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.008560 | | 6 4 1 2 | 1 2 2 1 | 8 23 | (+) 5632 | -0.003855 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.014890 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.005842 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005344 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.005930 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005147 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005941 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.006354 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005319 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | -0.003924 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004725 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005299 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.006220 | | 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | 0.003948 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005428 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.004595 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007286 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.005322 | | 5 5 2 7 | 4 1 1 1 | 25 55 | (+) 7825 | 0.003898 | | 5 5 2 7 | 4 12 1 1 | 25 66 | (+) 8573 | 0.003841 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.004090 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.008560 | | 7 1 1 2 | 1 5 2 1 | 8 26 | (+) 10460 | -0.003855 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.014890 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005842 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.005930 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005147 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005344 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.006354 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005319 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | -0.003924 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004725 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005941 | | 8 5 2 6 | 1 2 1 1 | 22 53 | (+) 12310 | 0.003841 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.006220 | | 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | 0.003948 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005428 | | 8 5 2 6 | 1 7 1 1 | 22 58 | (+) 12650 | -0.003898 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005299 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.004595 | | 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.005322 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007033 | | 8 5 1 5 | 2 13 1 1 | 2 66 | (-) 16173 | 0.003812 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011539 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.012273 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.014829 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004302 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.004492 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.009480 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006098 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007041 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005270 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011539 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007735 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005150 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.013425 | | 4 5 5 5 | 3 14 2 2 | 29 81 | (-) 16845 | 0.003812 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.004492 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.009480 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006098 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007041 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.005306 | | 3 5 6 5 | 2 13 1 1 | 31 66 | (-) 16202 | -0.004007 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.013425 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.017999 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005270 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.007735 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005306 | | 8 6 1 6 | 2 1 3 1 | 8 82 | (-) 16867 | 0.004007 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.014829 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.017999 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.003803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0060 % Double Excitation Contribution (+/-): 0.2609 % / 0.7330 % ||T1||/||T2|| : 9.9804 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 | | 0.701170 | | 3 6 | 1 1 | 30 | | -0.701170 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | 0.007533 | | 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.004595 | | 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004595 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.007533 | | 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | -0.006499 | | 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006499 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.017070 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.017070 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.005982 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.005766 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.005982 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005766 | | 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | 0.004336 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004336 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.008105 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.008105 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.004827 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.006272 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.004827 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.006272 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | 0.006028 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008332 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | 0.008332 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006028 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | 0.007116 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007116 | | 5 6 1 7 | 1 2 1 1 | 1 38 | (-) 3553 | -0.004002 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.013012 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005009 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | -0.008594 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006881 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006900 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.012301 | | 5 6 1 7 | 14 5 1 1 | 14 41 | (-) 3854 | 0.004002 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | -0.006881 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | -0.006900 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007146 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008594 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | -0.004244 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004925 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | 0.012301 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | 0.005210 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.004925 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007503 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | 0.007503 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005210 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | -0.004006 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.008670 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.014907 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006056 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005422 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006012 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005422 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.004956 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.006729 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005642 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | -0.004355 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004956 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | -0.005466 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | -0.005652 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.005466 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.007004 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.004407 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.009710 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.008681 | | 1 8 6 6 | 4 3 1 1 | 56 54 | (+) 7788 | 0.004016 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.004006 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.008670 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.014907 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | 0.006056 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | -0.006012 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005422 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | 0.005422 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | -0.006729 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.005642 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | 0.004355 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | 0.004956 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | 0.004956 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.005652 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005466 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005466 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.004406 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.008681 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | 0.007146 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | -0.011511 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.013012 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.015155 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.005009 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.004351 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.009671 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006003 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.006973 | | 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | -0.004244 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | -0.005322 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011511 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | -0.007752 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | -0.005203 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.016309 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | 0.004351 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | -0.009671 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.006003 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.006972 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005395 | | 3 5 6 5 | 2 13 1 1 | 31 66 | (-) 16202 | 0.004002 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | -0.016309 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.018377 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005322 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.007752 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005395 | | 8 6 1 6 | 2 1 3 1 | 8 82 | (-) 16867 | 0.004002 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.015155 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.018377 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199004 Printed all double excitations greater than 0.003988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.4029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2282 % Double Excitation Contribution (+/-): 0.4152 % / 1.3566 % ||T1||/||T2|| : 7.4458 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 | | 0.697848 | | 7 2 | 1 1 | 10 | | 0.697853 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.029948 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.029947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198220 Printed all double excitations greater than 0.026622 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 : -199.0593344097111412 Iter. 1: Coupled cluster CC3 energy : -199.0708207298393688 Iter. 2: Coupled cluster CC3 energy : -199.0705650281655039 Iter. 3: Coupled cluster CC3 energy : -199.0707357089696075 Iter. 4: Coupled cluster CC3 energy : -199.0707536308534884 Iter. 5: Coupled cluster CC3 energy : -199.0707476918967416 Iter. 6: Coupled cluster CC3 energy : -199.0707482263493091 Iter. 7: Coupled cluster CC3 energy : -199.0707481763363376 Iter. 8: Coupled cluster CC3 energy : -199.0707481429497534 Iter. 9: Coupled cluster CC3 energy : -199.0707481428771928 CC3 energy converged to within 0.10D-07 is -199.070748142877 Final 2-norm of the CC vector function: 1.73160084D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.5351673095 Total RSTAR energy: -199.0593344097 Total CC3 energy: -199.0707481429 +--------------------------------------------+ ! 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= 1.188442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0378411024 28.2410929863 2 1.1153591861 30.3504673452 3 1.1630334829 31.6477509521 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.032907040476601 @@ 1 2 -197.955388956773220 @@ 1 3 -197.907714659982901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4264 % Double Excitation Contribution : 4.5736 % ||T1||/||T2|| : 4.5678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.681845 | | 7 7 | 1 1 | 89 | | 0.681845 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.047435 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.047435 | | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.045947 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.066011 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.045947 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.066011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195373 Printed all double excitations greater than 0.042772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.3505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1546 % Double Excitation Contribution : 11.8454 % ||T1||/||T2|| : 2.7280 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 | | -0.300381 | | 5 5 | 1 2 | 68 | | -0.205876 | | 6 6 | 1 1 | 82 | | 0.591285 | | 7 7 | 1 1 | 89 | | 0.591285 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.127254 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.139550 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.127254 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.139550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.187781 Printed all double excitations greater than 0.068834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0068 % Double Excitation Contribution : 96.9932 % ||T1||/||T2|| : 0.1761 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 | | -0.058762 | | 3 3 | 1 1 | 47 | | 0.058762 | | 6 6 | 1 1 | 82 | | -0.107170 | | 7 7 | 1 1 | 89 | | 0.107170 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.487890 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.452951 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.487890 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.452951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.034680 Printed all double excitations greater than 0.196970 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= 1.163033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.037833 28.240865 2 1.115414 30.351953 3 1.163895 31.671191 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= 1.163895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.037834 28.240890 2 1.115414 30.351955 3 1.163870 31.670518 Converged root to diff. 0.000025 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.906877975547076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4459 % Double Excitation Contribution : 4.5541 % ||T1||/||T2|| : 4.5780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.681915 | | 7 7 | 1 1 | 89 | | 0.681915 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.047401 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.047401 | | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.045572 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.065674 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.045572 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.065674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195393 Printed all double excitations greater than 0.042681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.3520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3049 % Double Excitation Contribution : 11.6951 % ||T1||/||T2|| : 2.7478 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 | | -0.300783 | | 5 5 | 1 2 | 68 | | -0.205299 | | 6 6 | 1 1 | 82 | | 0.591872 | | 7 7 | 1 1 | 89 | | 0.591872 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.125879 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.138331 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.125879 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.138331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.187941 Printed all double excitations greater than 0.068396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9822 % Double Excitation Contribution : 97.0178 % ||T1||/||T2|| : 0.1753 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 | | -0.058953 | | 3 3 | 1 1 | 47 | | 0.058953 | | 6 6 | 1 1 | 82 | | -0.106488 | | 7 7 | 1 1 | 89 | | 0.106488 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.487598 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.453320 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.487598 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.453320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.034538 Printed all double excitations greater than 0.196995 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= 1.115414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.037812 28.240297 2 1.115511 30.354606 Converged root to diff. -0.000097 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.955236847900181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4826 % Double Excitation Contribution : 4.5174 % ||T1||/||T2|| : 4.5975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.682050 | | 7 7 | 1 1 | 89 | | 0.682050 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.047319 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.047319 | | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.044883 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.065031 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.044883 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.065031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195430 Printed all double excitations greater than 0.042508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.3546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5737 % Double Excitation Contribution : 11.4263 % ||T1||/||T2|| : 2.7842 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 | | -0.301541 | | 5 5 | 1 2 | 68 | | -0.204227 | | 6 6 | 1 1 | 82 | | 0.592916 | | 7 7 | 1 1 | 89 | | 0.592916 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.123376 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.136137 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.123376 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.136137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.188227 Printed all double excitations greater than 0.067606 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.037812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.037783 28.239509 Converged root to diff. 0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.032965236845371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5378 % Double Excitation Contribution : 4.4622 % ||T1||/||T2|| : 4.6272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.682248 | | 7 7 | 1 1 | 89 | | 0.682248 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.047199 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.047199 | | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.043835 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.064056 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.043835 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.064056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195487 Printed all double excitations greater than 0.042248 -------------------------- 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= 1.135344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9682140989 26.3464458434 2 1.0127128179 27.5573175820 3 1.1359127174 30.9097573829 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.102534043950271 @@ 1 2 -198.058035324984218 @@ 1 3 -197.934835425448142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.3464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2332 % Double Excitation Contribution (+/-): 0.3635 % / 0.4034 % ||T1||/||T2|| : 11.3757 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 | | 0.206345 | | 3 3 | 1 1 | 47 | | 0.206345 | | 6 6 | 1 1 | 82 | | 0.647206 | | 7 7 | 1 1 | 89 | | 0.647206 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.027591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9987 % Double Excitation Contribution (+/-): 0.2506 % / 0.7507 % ||T1||/||T2|| : 9.9433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.683777 | | 7 7 | 1 1 | 89 | | -0.683777 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.035611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7766 % Double Excitation Contribution (+/-): 0.3281 % / 0.8952 % ||T1||/||T2|| : 8.9857 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 | | 0.953916 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.025331 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.025331 | | 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.033489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022121 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= 1.135913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.968215 26.346476 2 1.012714 27.557351 3 1.135914 30.909793 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.934834132508541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2332 % Double Excitation Contribution (+/-): 0.3635 % / 0.4034 % ||T1||/||T2|| : 11.3757 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 | | 0.206345 | | 3 3 | 1 1 | 47 | | 0.206345 | | 6 6 | 1 1 | 82 | | 0.647206 | | 7 7 | 1 1 | 89 | | 0.647206 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.027591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9987 % Double Excitation Contribution (+/-): 0.2506 % / 0.7507 % ||T1||/||T2|| : 9.9433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.683777 | | 7 7 | 1 1 | 89 | | -0.683777 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.035611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7766 % Double Excitation Contribution (+/-): 0.3281 % / 0.8952 % ||T1||/||T2|| : 8.9857 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 | | 0.953916 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.025331 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.025331 | | 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.033489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022121 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= 1.012714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.968075 26.342651 2 1.012589 27.553935 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= 1.012589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.968074 26.342645 2 1.012588 27.553929 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.058159867443521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.3426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2366 % Double Excitation Contribution (+/-): 0.3614 % / 0.4020 % ||T1||/||T2|| : 11.4015 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 | | 0.206288 | | 3 3 | 1 1 | 47 | | 0.206288 | | 6 6 | 1 1 | 82 | | 0.647239 | | 7 7 | 1 1 | 89 | | 0.647239 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.027464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0035 % Double Excitation Contribution (+/-): 0.2494 % / 0.7471 % ||T1||/||T2|| : 9.9675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.683813 | | 7 7 | 1 1 | 89 | | -0.683813 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.035458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.019965 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.968074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.968029 26.341417 Converged root to diff. 0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.102718834519493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.3414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2377 % Double Excitation Contribution (+/-): 0.3608 % / 0.4015 % ||T1||/||T2|| : 11.4100 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 | | 0.206266 | | 3 3 | 1 1 | 47 | | 0.206266 | | 6 6 | 1 1 | 82 | | 0.647251 | | 7 7 | 1 1 | 89 | | 0.647251 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.027426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.199236 Printed all double excitations greater than 0.017462 ******************************************************************************* -------------------------- 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= 1.169303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5724193701 15.5763234104 2 0.8970070026 24.4088021870 3 1.1686984456 31.8019024276 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.498328772728058 @@ 2 2 -198.173741140267282 @@ 2 3 -197.902049697319796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7228 % Double Excitation Contribution : 3.2772 % ||T1||/||T2|| : 5.4327 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 | | 0.923462 | | 5 6 | 2 1 | 53 | | -0.321134 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.041484 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.051240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196696 Printed all double excitations greater than 0.036206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4714 % Double Excitation Contribution : 4.5286 % ||T1||/||T2|| : 4.5915 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 | | 0.310436 | | 5 6 | 2 1 | 53 | | 0.914319 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.048554 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.076896 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.061234 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.043617 | | 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.042961 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.051713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195419 Printed all double excitations greater than 0.042561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5838 % Double Excitation Contribution : 6.4162 % ||T1||/||T2|| : 3.8191 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 | | 0.957151 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.061044 | | 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.060046 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.074808 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.057250 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.066677 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.097708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.193477 Printed all double excitations greater than 0.050660 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= 1.168698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.572419 15.576310 2 0.897007 24.408791 3 1.168697 31.801876 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.902050674974276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7228 % Double Excitation Contribution : 3.2772 % ||T1||/||T2|| : 5.4327 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 | | 0.923462 | | 5 6 | 2 1 | 53 | | -0.321132 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.041484 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.051240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196696 Printed all double excitations greater than 0.036206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4714 % Double Excitation Contribution : 4.5286 % ||T1||/||T2|| : 4.5915 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 | | 0.310433 | | 5 6 | 2 1 | 53 | | 0.914320 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.048554 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.076896 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.061233 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.043617 | | 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.042961 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.051713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195419 Printed all double excitations greater than 0.042561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5838 % Double Excitation Contribution : 6.4162 % ||T1||/||T2|| : 3.8191 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 | | 0.957151 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.061044 | | 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.060046 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.074808 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.057250 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.066677 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.097708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.193477 Printed all double excitations greater than 0.050660 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= 0.897007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.572323 15.573715 2 0.896995 24.408485 Converged root to diff. 0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.173752783770652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7523 % Double Excitation Contribution : 3.2477 % ||T1||/||T2|| : 5.4581 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 | | 0.923899 | | 5 6 | 2 1 | 53 | | -0.320378 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.041217 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.051061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196725 Printed all double excitations greater than 0.036043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5423 % Double Excitation Contribution : 4.4577 % ||T1||/||T2|| : 4.6296 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 | | 0.309297 | | 5 6 | 2 1 | 53 | | 0.915101 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.048028 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.075732 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.060131 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.043053 | | 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.042383 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.051573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195491 Printed all double excitations greater than 0.042227 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.572323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.572252 15.571765 Converged root to diff. 0.000072 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.498496284295584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7827 % Double Excitation Contribution : 3.2173 % ||T1||/||T2|| : 5.4847 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 | | 0.924333 | | 5 6 | 2 1 | 53 | | -0.319644 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.040930 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.050864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196756 Printed all double excitations greater than 0.035874 ******************************************************************************* -------------------------- 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= 1.134018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5147074535 14.0059022738 2 0.8660766494 23.5671444631 3 1.1337179105 30.8500336488 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.556040689345906 @@ 2 2 -198.204671493441509 @@ 2 3 -197.937030232360968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9849 % Double Excitation Contribution (+/-): 0.2525 % / 0.7626 % ||T1||/||T2|| : 9.8749 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 | | 0.906083 | | 5 6 | 2 1 | 53 | | -0.390913 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.022108 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025791 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.022854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198982 Printed all double excitations greater than 0.020150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5771 % Double Excitation Contribution (+/-): 0.3514 % / 1.0715 % ||T1||/||T2|| : 8.3235 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 | | 0.380208 | | 5 6 | 2 1 | 53 | | 0.897794 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.027496 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.025794 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.032631 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.024881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9381 % Double Excitation Contribution (+/-): 0.5450 % / 1.5169 % ||T1||/||T2|| : 6.8919 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 | | 0.949241 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | 0.030195 | | 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.036182 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.044039 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.029701 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.032395 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.048541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197927 Printed all double excitations greater than 0.028719 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= 1.133718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514707 14.005891 2 0.866076 23.567126 3 1.133717 30.850007 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.937031223475572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9849 % Double Excitation Contribution (+/-): 0.2525 % / 0.7626 % ||T1||/||T2|| : 9.8749 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 | | 0.906084 | | 5 6 | 2 1 | 53 | | -0.390912 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.022108 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025791 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.022854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198982 Printed all double excitations greater than 0.020150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5771 % Double Excitation Contribution (+/-): 0.3514 % / 1.0715 % ||T1||/||T2|| : 8.3235 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 | | 0.380206 | | 5 6 | 2 1 | 53 | | 0.897795 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.027496 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.025794 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.032631 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.024881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9381 % Double Excitation Contribution (+/-): 0.5450 % / 1.5169 % ||T1||/||T2|| : 6.8919 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 | | 0.949241 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | 0.030195 | | 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.036182 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.044039 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.029701 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.032395 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.048541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197927 Printed all double excitations greater than 0.028719 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= 0.866076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514644 14.004171 2 0.865995 23.564913 Converged root to diff. 0.000081 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.204753490636534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9938 % Double Excitation Contribution (+/-): 0.2503 % / 0.7559 % ||T1||/||T2|| : 9.9187 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 | | 0.906474 | | 5 6 | 2 1 | 53 | | -0.390154 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.021894 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025696 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.022700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5996 % Double Excitation Contribution (+/-): 0.3455 % / 1.0548 % ||T1||/||T2|| : 8.3910 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 | | 0.379064 | | 5 6 | 2 1 | 53 | | 0.898433 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.027015 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.025288 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.032078 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.024600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198595 Printed all double excitations greater than 0.023668 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.514644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514603 14.003069 Converged root to diff. 0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.556144797263386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0040 % Double Excitation Contribution (+/-): 0.2479 % / 0.7481 % ||T1||/||T2|| : 9.9701 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 | | 0.906902 | | 5 6 | 2 1 | 53 | | -0.389335 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.021628 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025587 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.022510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.019960 ******************************************************************************* -------------------------- 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= 1.169303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5724193701 15.5763234104 2 0.8970070026 24.4088021870 3 1.1686984456 31.8019024276 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.498328772728058 @@ 3 2 -198.173741140267310 @@ 3 3 -197.902049697319796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7228 % Double Excitation Contribution : 3.2772 % ||T1||/||T2|| : 5.4327 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 | | 0.923462 | | 5 7 | 2 1 | 56 | | -0.321134 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.041484 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.051240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196696 Printed all double excitations greater than 0.036206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4714 % Double Excitation Contribution : 4.5286 % ||T1||/||T2|| : 4.5915 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 | | 0.310436 | | 5 7 | 2 1 | 56 | | 0.914319 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.042961 | | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.043617 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.048554 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.061234 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.076896 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.051713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195419 Printed all double excitations greater than 0.042561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5838 % Double Excitation Contribution : 6.4162 % ||T1||/||T2|| : 3.8191 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 | | 0.957151 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.060046 | | 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.061044 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.066677 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.097708 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.057250 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.074808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.193477 Printed all double excitations greater than 0.050660 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= 1.168698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.572419 15.576310 2 0.897007 24.408791 3 1.168697 31.801876 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.902050674974305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7228 % Double Excitation Contribution : 3.2772 % ||T1||/||T2|| : 5.4327 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 | | 0.923462 | | 5 7 | 2 1 | 56 | | -0.321132 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.041484 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.051240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196696 Printed all double excitations greater than 0.036206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4714 % Double Excitation Contribution : 4.5286 % ||T1||/||T2|| : 4.5915 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 | | 0.310433 | | 5 7 | 2 1 | 56 | | 0.914320 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.042961 | | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.043617 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.048554 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.061233 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.076896 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.051713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195419 Printed all double excitations greater than 0.042561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5838 % Double Excitation Contribution : 6.4162 % ||T1||/||T2|| : 3.8191 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 | | 0.957151 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.060046 | | 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.061044 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.066677 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.097708 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.057250 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.074808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.193477 Printed all double excitations greater than 0.050660 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= 0.897007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.572323 15.573715 2 0.896995 24.408485 Converged root to diff. 0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.173752783770681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7523 % Double Excitation Contribution : 3.2477 % ||T1||/||T2|| : 5.4581 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 | | 0.923899 | | 5 7 | 2 1 | 56 | | -0.320378 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.041217 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.051061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196725 Printed all double excitations greater than 0.036043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5423 % Double Excitation Contribution : 4.4577 % ||T1||/||T2|| : 4.6296 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 | | 0.309297 | | 5 7 | 2 1 | 56 | | 0.915101 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.042383 | | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.043053 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.048028 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.060131 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.075732 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.051573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195491 Printed all double excitations greater than 0.042227 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.572323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.572252 15.571765 Converged root to diff. 0.000072 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.498496284295612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7827 % Double Excitation Contribution : 3.2173 % ||T1||/||T2|| : 5.4847 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 | | 0.924333 | | 5 7 | 2 1 | 56 | | -0.319644 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.040930 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.050864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196756 Printed all double excitations greater than 0.035874 ******************************************************************************* -------------------------- 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= 1.134018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5147074535 14.0059022738 2 0.8660766494 23.5671444631 3 1.1337179105 30.8500336488 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.556040689345906 @@ 3 2 -198.204671493441509 @@ 3 3 -197.937030232360968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9849 % Double Excitation Contribution (+/-): 0.2525 % / 0.7626 % ||T1||/||T2|| : 9.8749 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 | | 0.906083 | | 5 7 | 2 1 | 56 | | -0.390913 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.022108 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.022854 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198982 Printed all double excitations greater than 0.020150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5771 % Double Excitation Contribution (+/-): 0.3514 % / 1.0715 % ||T1||/||T2|| : 8.3235 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 | | 0.380208 | | 5 7 | 2 1 | 56 | | 0.897794 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.024881 | | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.032631 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.027496 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.025794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9381 % Double Excitation Contribution (+/-): 0.5450 % / 1.5169 % ||T1||/||T2|| : 6.8919 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 | | 0.949241 | +-----------------------------------------------------------------------------+ | 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | 0.030195 | | 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.036182 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.032395 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.048541 | | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.029701 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.044039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197927 Printed all double excitations greater than 0.028719 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= 1.133718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514707 14.005891 2 0.866076 23.567126 3 1.133717 30.850007 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.937031223475572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9849 % Double Excitation Contribution (+/-): 0.2525 % / 0.7626 % ||T1||/||T2|| : 9.8749 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 | | 0.906084 | | 5 7 | 2 1 | 56 | | -0.390912 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.022108 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.022854 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198982 Printed all double excitations greater than 0.020150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5771 % Double Excitation Contribution (+/-): 0.3514 % / 1.0715 % ||T1||/||T2|| : 8.3235 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 | | 0.380206 | | 5 7 | 2 1 | 56 | | 0.897795 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.024881 | | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.032631 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.027496 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.025794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9381 % Double Excitation Contribution (+/-): 0.5450 % / 1.5169 % ||T1||/||T2|| : 6.8919 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 | | 0.949241 | +-----------------------------------------------------------------------------+ | 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | 0.030195 | | 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.036182 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.032395 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.048541 | | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.029701 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.044039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197927 Printed all double excitations greater than 0.028719 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= 0.866076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514644 14.004171 2 0.865995 23.564913 Converged root to diff. 0.000081 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.204753490636563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9938 % Double Excitation Contribution (+/-): 0.2503 % / 0.7559 % ||T1||/||T2|| : 9.9187 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 | | 0.906474 | | 5 7 | 2 1 | 56 | | -0.390154 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.021894 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.022700 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5996 % Double Excitation Contribution (+/-): 0.3455 % / 1.0548 % ||T1||/||T2|| : 8.3910 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 | | 0.379064 | | 5 7 | 2 1 | 56 | | 0.898433 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.024600 | | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.032078 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.027015 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.025288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198595 Printed all double excitations greater than 0.023668 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.514644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514603 14.003069 Converged root to diff. 0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.556144797263386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0040 % Double Excitation Contribution (+/-): 0.2479 % / 0.7481 % ||T1||/||T2|| : 9.9701 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 | | 0.906902 | | 5 7 | 2 1 | 56 | | -0.389335 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.021628 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.022510 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.019960 ******************************************************************************* -------------------------- 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= 1.273334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0371697787 28.2228253386 2 1.0378763939 28.2420533165 3 1.1600833245 31.5674730578 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.033578364196728 @@ 4 2 -198.032871748991909 @@ 4 3 -197.910664818405763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5686 % Double Excitation Contribution : 3.4314 % ||T1||/||T2|| : 5.3050 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 | | 0.683452 | | 7 6 | 1 1 | 30 | | -0.683452 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.042246 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.042246 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.042246 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.042246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.196539 Printed all double excitations greater than 0.037048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.2421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3816 % Double Excitation Contribution : 5.6184 % ||T1||/||T2|| : 4.0986 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 | | 0.678101 | | 7 6 | 1 1 | 30 | | 0.678101 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.094096 | | 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | -0.066899 | | 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | -0.066899 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.049045 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.049045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194300 Printed all double excitations greater than 0.047406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0684 % Double Excitation Contribution : 97.9316 % ||T1||/||T2|| : 0.1453 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 | | 0.047384 | | 3 2 | 1 1 | 10 | | 0.047384 | | 6 7 | 1 1 | 37 | | 0.089631 | | 7 6 | 1 1 | 30 | | 0.089631 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.799150 | | 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.369191 | | 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.369191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.028764 Printed all double excitations greater than 0.197921 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= 1.160083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.037048 28.219522 2 1.037830 28.240778 3 1.163992 31.673843 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= 1.163992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.037054 28.219673 2 1.037833 28.240863 3 1.163861 31.670273 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= 1.163861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.037054 28.219668 2 1.037833 28.240860 3 1.163866 31.670393 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.906882585080780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5851 % Double Excitation Contribution : 3.4149 % ||T1||/||T2|| : 5.3182 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 | | 0.683525 | | 7 6 | 1 1 | 30 | | -0.683525 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.042067 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.042067 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.042067 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.042067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196555 Printed all double excitations greater than 0.036959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.2409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5070 % Double Excitation Contribution : 5.4930 % ||T1||/||T2|| : 4.1479 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 | | 0.678554 | | 7 6 | 1 1 | 30 | | 0.678554 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.090711 | | 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | -0.065349 | | 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | -0.065349 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.048891 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.048891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.194429 Printed all double excitations greater than 0.046874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9963 % Double Excitation Contribution : 98.0037 % ||T1||/||T2|| : 0.1427 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 | | 0.048280 | | 3 2 | 1 1 | 10 | | 0.048280 | | 6 7 | 1 1 | 37 | | 0.087099 | | 7 6 | 1 1 | 30 | | 0.087099 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.797690 | | 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.370785 | | 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.370785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.028258 Printed all double excitations greater than 0.197994 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= 1.037833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.036929 28.216278 2 1.037783 28.239508 Converged root to diff. 0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.032965299091813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6019 % Double Excitation Contribution : 3.3981 % ||T1||/||T2|| : 5.3318 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 | | 0.683596 | | 7 6 | 1 1 | 30 | | -0.683596 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.041886 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.041886 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.041886 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.041886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.196572 Printed all double excitations greater than 0.036868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.2395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6317 % Double Excitation Contribution : 5.3683 % ||T1||/||T2|| : 4.1986 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 | | 0.679005 | | 7 6 | 1 1 | 30 | | 0.679005 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.087266 | | 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | -0.063754 | | 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | -0.063754 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.048739 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.048739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.194558 Printed all double excitations greater than 0.046339 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.036929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.036928 28.216246 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.033820161616404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6019 % Double Excitation Contribution : 3.3981 % ||T1||/||T2|| : 5.3318 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 | | 0.683596 | | 7 6 | 1 1 | 30 | | -0.683596 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.041886 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.041886 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.041886 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.041886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.196572 Printed all double excitations greater than 0.036868 ******************************************************************************* -------------------------- 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= 1.263126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0128529962 27.5611320287 2 1.0343763486 28.1468122386 3 1.1173186630 30.4037874235 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.057895146643801 @@ 4 2 -198.036371794308508 @@ 4 3 -197.953429479891156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9932 % Double Excitation Contribution (+/-): 0.2518 % / 0.7549 % ||T1||/||T2|| : 9.9161 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 | | 0.683745 | | 7 6 | 1 1 | 30 | | 0.683745 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.006068 | | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.004794 | | 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.005003 | | 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005721 | | 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005845 | | 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005290 | | 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.006068 | | 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005845 | | 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.005290 | | 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005721 | | 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.005918 | | 8 6 6 5 | 2 1 1 2 | 53 45 | (-) 3045 | -0.005015 | | 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004750 | | 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006335 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.004794 | | 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.005003 | | 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006335 | | 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.005918 | | 7 5 5 6 | 1 5 2 1 | 45 56 | (-) 3785 | 0.005015 | | 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004750 | | 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.004299 | | 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | 0.004531 | | 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | 0.004213 | | 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | 0.004213 | | 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.006322 | | 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.006322 | | 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007976 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.011827 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.013764 | | 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004283 | | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.016137 | | 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004079 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.006296 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.010695 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007380 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.010264 | | 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005070 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.011827 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.013764 | | 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004283 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | -0.004452 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.011181 | | 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.004123 | | 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.015951 | | 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007976 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.006296 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.010695 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.007380 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.010264 | | 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.005809 | | 7 5 6 5 | 2 13 1 1 | 31 66 | (-) 7450 | -0.004052 | | 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.015951 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.019663 | | 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005070 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.004452 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.011181 | | 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.004123 | | 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.005809 | | 4 6 1 6 | 2 1 3 1 | 8 82 | (-) 8115 | 0.004052 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.016137 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.019663 | | 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004079 | | 4 1 6 6 | 3 4 1 1 | 55 56 | (-) 12504 | -0.004302 | | 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | -0.004211 | | 4 1 6 6 | 1 6 1 1 | 53 58 | (-) 12638 | -0.004302 | | 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007385 | | 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012190 | | 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.008426 | | 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004849 | | 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.008811 | | 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006652 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.007163 | | 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.006120 | | 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | 0.004323 | | 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004866 | | 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007034 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.007163 | | 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.006120 | | 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | 0.004323 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.008602 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.007894 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.014884 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.016978 | | 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.004224 | | 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.008811 | | 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006652 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.008602 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.007894 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.014884 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.016978 | | 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.007034 | | 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004866 | | 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012190 | | 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.008426 | | 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.004224 | | 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007385 | | 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004849 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.007377 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.007377 | | 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | 0.004055 | | 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | 0.004055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.004013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7782 % Double Excitation Contribution (+/-): 0.2781 % / 1.9437 % ||T1||/||T2|| : 6.6340 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 | | 0.688317 | | 7 6 | 1 1 | 30 | | -0.688317 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.074433 | | 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.046835 | | 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.046835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197766 Printed all double excitations greater than 0.029811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.5215 % Double Excitation Contribution (+/-): 0.8506 % / 84.6279 % ||T1||/||T2|| : 0.4122 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 | | 0.088248 | | 3 2 | 1 1 | 10 | | -0.088248 | | 6 7 | 1 1 | 37 | | 0.254190 | | 7 6 | 1 1 | 30 | | -0.254190 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.752862 | | 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.340136 | | 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.340136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.076214 Printed all double excitations greater than 0.184909 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= 1.117319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.012692 27.556743 2 1.034409 28.147688 3 1.122614 30.547868 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= 1.122614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.012703 27.557049 2 1.034415 28.147851 3 1.122429 30.542834 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= 1.122429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.012703 27.557038 2 1.034414 28.147845 3 1.122435 30.543010 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.948313161933868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9993 % Double Excitation Contribution (+/-): 0.2504 % / 0.7503 % ||T1||/||T2|| : 9.9464 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 | | 0.683789 | | 7 6 | 1 1 | 30 | | 0.683789 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.006061 | | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.004757 | | 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.004979 | | 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005713 | | 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005820 | | 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005283 | | 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.006061 | | 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005820 | | 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.005283 | | 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005713 | | 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.005897 | | 8 6 6 5 | 2 1 1 2 | 53 45 | (-) 3045 | -0.005003 | | 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004745 | | 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006328 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.004757 | | 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.004979 | | 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006328 | | 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.005897 | | 7 5 5 6 | 1 5 2 1 | 45 56 | (-) 3785 | 0.005003 | | 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004745 | | 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.004288 | | 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | 0.004524 | | 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | 0.004208 | | 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | 0.004208 | | 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.006310 | | 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.006310 | | 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007967 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.011748 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.013696 | | 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004284 | | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.016042 | | 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004082 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.006255 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.010642 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007346 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.010221 | | 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005059 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.011748 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.013696 | | 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004284 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | -0.004435 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.011147 | | 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.004100 | | 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.015880 | | 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007967 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.006255 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.010642 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.007346 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.010221 | | 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.005802 | | 7 5 6 5 | 2 13 1 1 | 31 66 | (-) 7450 | -0.004047 | | 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.015880 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.019559 | | 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005059 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.004435 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.011147 | | 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.004100 | | 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.005802 | | 4 6 1 6 | 2 1 3 1 | 8 82 | (-) 8115 | 0.004047 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.016042 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.019559 | | 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004082 | | 4 1 6 6 | 3 4 1 1 | 55 56 | (-) 12504 | -0.004291 | | 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | -0.004198 | | 4 1 6 6 | 1 6 1 1 | 53 58 | (-) 12638 | -0.004291 | | 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007363 | | 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012137 | | 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.008413 | | 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004851 | | 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.008766 | | 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006642 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.007151 | | 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.006114 | | 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | 0.004321 | | 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004845 | | 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007013 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.007151 | | 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.006114 | | 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | 0.004321 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.008576 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.007873 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.014851 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.016945 | | 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.004226 | | 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.008766 | | 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006642 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.008576 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.007873 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.014851 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.016945 | | 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.007013 | | 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004845 | | 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012137 | | 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.008413 | | 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.004226 | | 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007363 | | 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004851 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.007329 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.007329 | | 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | 0.004044 | | 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | 0.004044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198997 Printed all double excitations greater than 0.004001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9054 % Double Excitation Contribution (+/-): 0.2762 % / 1.8183 % ||T1||/||T2|| : 6.8369 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 | | 0.688751 | | 7 6 | 1 1 | 30 | | -0.688751 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.069388 | | 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.044596 | | 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.044596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197894 Printed all double excitations greater than 0.028945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.3108 % Double Excitation Contribution (+/-): 0.8538 % / 85.8354 % ||T1||/||T2|| : 0.3918 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 | | 0.088056 | | 3 2 | 1 1 | 10 | | -0.088056 | | 6 7 | 1 1 | 37 | | 0.242053 | | 7 6 | 1 1 | 30 | | -0.242053 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.755961 | | 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.344624 | | 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.344624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.072968 Printed all double excitations greater than 0.186214 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= 1.034414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.012610 27.554516 2 1.034420 28.148000 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.036328156692775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0027 % Double Excitation Contribution (+/-): 0.2496 % / 0.7478 % ||T1||/||T2|| : 9.9632 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 | | 0.683811 | | 7 6 | 1 1 | 30 | | 0.683811 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.006057 | | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.004734 | | 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.004966 | | 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005709 | | 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005809 | | 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005279 | | 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.006057 | | 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005809 | | 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.005279 | | 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005709 | | 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.005885 | | 8 6 6 5 | 2 1 1 2 | 53 45 | (-) 3045 | -0.004996 | | 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004742 | | 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006325 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.004734 | | 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.004966 | | 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006325 | | 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.005885 | | 7 5 5 6 | 1 5 2 1 | 45 56 | (-) 3785 | 0.004996 | | 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004742 | | 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.004283 | | 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | 0.004520 | | 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | 0.004205 | | 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | 0.004205 | | 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.006304 | | 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.006304 | | 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007962 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.011707 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.013660 | | 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004285 | | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.015987 | | 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004084 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.006232 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.010613 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007330 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.010199 | | 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005054 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.011707 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.013660 | | 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004285 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | -0.004427 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.011128 | | 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.004088 | | 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.015843 | | 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007962 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.006232 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.010613 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.007330 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.010199 | | 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.005798 | | 7 5 6 5 | 2 13 1 1 | 31 66 | (-) 7450 | -0.004045 | | 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.015843 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.019498 | | 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005054 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.004427 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.011128 | | 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.004088 | | 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.005798 | | 4 6 1 6 | 2 1 3 1 | 8 82 | (-) 8115 | 0.004045 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.015987 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.019498 | | 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004084 | | 4 1 6 6 | 3 4 1 1 | 55 56 | (-) 12504 | -0.004284 | | 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | -0.004191 | | 4 1 6 6 | 1 6 1 1 | 53 58 | (-) 12638 | -0.004284 | | 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007354 | | 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012108 | | 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.008406 | | 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004851 | | 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.008741 | | 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006636 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.007145 | | 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.006111 | | 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | 0.004319 | | 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004836 | | 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007002 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.007145 | | 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.006111 | | 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | 0.004319 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.008562 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.007860 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.014833 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.016927 | | 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.004226 | | 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.008741 | | 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006636 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.008562 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.007860 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.014833 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.016927 | | 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.007002 | | 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004836 | | 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012108 | | 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.008406 | | 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.004226 | | 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007354 | | 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004851 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.007299 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.007299 | | 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | 0.004039 | | 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | 0.004039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199000 Printed all double excitations greater than 0.003995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9708 % Double Excitation Contribution (+/-): 0.2753 % / 1.7540 % ||T1||/||T2|| : 6.9483 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 | | 0.688977 | | 7 6 | 1 1 | 30 | | -0.688977 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.066682 | | 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.043388 | | 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.043388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197960 Printed all double excitations greater than 0.028490 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.012610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.012590 27.553965 Converged root to diff. 0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.058158528641485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0034 % Double Excitation Contribution (+/-): 0.2494 % / 0.7472 % ||T1||/||T2|| : 9.9671 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 | | 0.683816 | | 7 6 | 1 1 | 30 | | 0.683816 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.006056 | | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.004728 | | 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.004963 | | 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005708 | | 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005806 | | 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005277 | | 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.006056 | | 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005806 | | 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.005277 | | 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005708 | | 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.005883 | | 8 6 6 5 | 2 1 1 2 | 53 45 | (-) 3045 | -0.004994 | | 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004741 | | 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006324 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.004728 | | 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.004963 | | 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006324 | | 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.005883 | | 7 5 5 6 | 1 5 2 1 | 45 56 | (-) 3785 | 0.004994 | | 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004741 | | 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.004282 | | 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | 0.004519 | | 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | 0.004204 | | 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | 0.004204 | | 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.006302 | | 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.006302 | | 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007961 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.011699 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.013653 | | 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004284 | | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.015976 | | 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004084 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.006228 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.010607 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007327 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.010195 | | 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005053 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.011699 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.013653 | | 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004284 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | -0.004425 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.011124 | | 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.004085 | | 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.015835 | | 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007961 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.006228 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.010607 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.007327 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.010195 | | 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.005797 | | 7 5 6 5 | 2 13 1 1 | 31 66 | (-) 7450 | -0.004045 | | 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.015835 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.019486 | | 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005053 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.004425 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.011124 | | 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.004085 | | 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.005797 | | 4 6 1 6 | 2 1 3 1 | 8 82 | (-) 8115 | 0.004045 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.015976 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.019486 | | 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004084 | | 4 1 6 6 | 3 4 1 1 | 55 56 | (-) 12504 | -0.004282 | | 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | -0.004189 | | 4 1 6 6 | 1 6 1 1 | 53 58 | (-) 12638 | -0.004282 | | 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007351 | | 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012102 | | 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.008404 | | 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004850 | | 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.008736 | | 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006634 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.007143 | | 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.006110 | | 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | 0.004319 | | 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004834 | | 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007000 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.007143 | | 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.006110 | | 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | 0.004319 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.008559 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.007857 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.014828 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.016923 | | 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.004226 | | 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.008736 | | 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006634 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.008559 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.007857 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.014828 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.016923 | | 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.007000 | | 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004834 | | 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012102 | | 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.008404 | | 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.004226 | | 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007351 | | 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004850 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.007292 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.007292 | | 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | 0.004037 | | 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | 0.004037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.003993 ******************************************************************************* -------------------------- 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= 1.024245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8531835554 23.2163055275 2 0.8932321197 24.3060823971 3 1.0233627596 27.8471172383 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.217564587480013 @@ 5 2 -198.177516023206039 @@ 5 3 -198.047385383251310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3473 % Double Excitation Contribution : 3.6527 % ||T1||/||T2|| : 5.1358 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 | | 0.691909 | | 3 7 | 1 1 | 90 | | -0.691909 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.062301 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.043593 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.062301 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.043593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196313 Printed all double excitations greater than 0.038224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0510 % Double Excitation Contribution : 3.9490 % ||T1||/||T2|| : 4.9318 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 | | 0.653341 | | 3 7 | 1 1 | 90 | | 0.653341 | | 5 1 | 1 3 | 29 | | 0.256408 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.040150 | | 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.040150 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059085 | | 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.042963 | | 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.042963 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.059085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.196011 Printed all double excitations greater than 0.039744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7805 % Double Excitation Contribution : 4.2195 % ||T1||/||T2|| : 4.7644 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 | | 0.920026 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 3 3 3 | 41 29 | 2729 | -0.042608 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.083661 | | 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.050516 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.044177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9272 Printed all single excitations greater than 0.195735 Printed all double excitations greater than 0.041083 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= 1.023363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.853182 23.216271 2 0.893230 24.306038 3 1.023362 27.847096 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.047386160271628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3473 % Double Excitation Contribution : 3.6527 % ||T1||/||T2|| : 5.1358 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 | | 0.691909 | | 3 7 | 1 1 | 90 | | -0.691909 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.062301 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.043593 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.062301 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.043593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196313 Printed all double excitations greater than 0.038224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0510 % Double Excitation Contribution : 3.9490 % ||T1||/||T2|| : 4.9318 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 | | 0.653342 | | 3 7 | 1 1 | 90 | | 0.653342 | | 5 1 | 1 3 | 29 | | 0.256404 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.040150 | | 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.040150 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059085 | | 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.042963 | | 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.042963 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.059085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.196011 Printed all double excitations greater than 0.039744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7805 % Double Excitation Contribution : 4.2195 % ||T1||/||T2|| : 4.7644 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 | | 0.920026 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 3 3 3 | 41 29 | 2729 | -0.042608 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.083661 | | 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.050516 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.044177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9272 Printed all single excitations greater than 0.195735 Printed all double excitations greater than 0.041083 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= 0.893230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.853061 23.212983 2 0.893065 24.301540 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= 0.893065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.853061 23.212978 2 0.893065 24.301532 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.177683234200316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3676 % Double Excitation Contribution : 3.6324 % ||T1||/||T2|| : 5.1507 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 | | 0.691984 | | 3 7 | 1 1 | 90 | | -0.691984 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.062072 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.043450 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.062072 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.043450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196334 Printed all double excitations greater than 0.038118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0745 % Double Excitation Contribution : 3.9255 % ||T1||/||T2|| : 4.9472 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 | | 0.653525 | | 3 7 | 1 1 | 90 | | 0.653525 | | 5 1 | 1 3 | 29 | | 0.256061 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.040065 | | 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.040065 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.058852 | | 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.042744 | | 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.042744 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.058852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196035 Printed all double excitations greater than 0.039626 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.853061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.853030 23.212126 Converged root to diff. 0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.217718189357242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3730 % Double Excitation Contribution : 3.6270 % ||T1||/||T2|| : 5.1547 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 | | 0.692006 | | 3 7 | 1 1 | 90 | | -0.692006 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.062011 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.043419 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.062011 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.043419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196340 Printed all double excitations greater than 0.038089 ******************************************************************************* -------------------------- 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= 0.910875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8001127601 21.7721757274 2 0.8329476952 22.6656597609 3 0.9112845374 24.7973136713 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.270635382738448 @@ 5 2 -198.237800447676364 @@ 5 3 -198.159463605496967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0619 % Double Excitation Contribution (+/-): 0.3235 % / 0.6147 % ||T1||/||T2|| : 10.2759 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 | | 0.691917 | | 3 7 | 1 1 | 90 | | 0.691917 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.020744 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.020744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9084 % Double Excitation Contribution (+/-): 0.2856 % / 0.8061 % ||T1||/||T2|| : 9.5187 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 | | -0.699210 | | 3 7 | 1 1 | 90 | | 0.699210 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.023191 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.021669 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.023191 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.021669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0707 % Double Excitation Contribution (+/-): 0.2314 % / 0.6978 % ||T1||/||T2|| : 10.3253 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 | | 0.897210 | | 5 1 | 2 3 | 30 | | -0.411283 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.021023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019280 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= 0.911285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.800114 21.772200 2 0.832949 22.665684 3 0.911285 24.797321 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.159463326504607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0619 % Double Excitation Contribution (+/-): 0.3235 % / 0.6147 % ||T1||/||T2|| : 10.2759 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 | | 0.691917 | | 3 7 | 1 1 | 90 | | 0.691917 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.020744 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.020744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9084 % Double Excitation Contribution (+/-): 0.2856 % / 0.8061 % ||T1||/||T2|| : 9.5187 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 | | -0.699210 | | 3 7 | 1 1 | 90 | | 0.699210 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.023191 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.021669 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.023191 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.021669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0707 % Double Excitation Contribution (+/-): 0.2314 % / 0.6978 % ||T1||/||T2|| : 10.3253 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 | | 0.897210 | | 5 1 | 2 3 | 30 | | -0.411283 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.021023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019280 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= 0.832949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.800025 21.769787 2 0.832870 22.663557 Converged root to diff. 0.000078 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.237877730881650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0647 % Double Excitation Contribution (+/-): 0.3224 % / 0.6129 % ||T1||/||T2|| : 10.2917 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 | | 0.691930 | | 3 7 | 1 1 | 90 | | 0.691930 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.020685 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.020685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9118 % Double Excitation Contribution (+/-): 0.2847 % / 0.8036 % ||T1||/||T2|| : 9.5338 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 | | -0.699223 | | 3 7 | 1 1 | 90 | | 0.699223 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.023130 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.021606 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.023130 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.021606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020864 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.800025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.799992 21.768884 Converged root to diff. 0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.270756338365743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0658 % Double Excitation Contribution (+/-): 0.3220 % / 0.6122 % ||T1||/||T2|| : 10.2977 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 | | 0.691936 | | 3 7 | 1 1 | 90 | | 0.691936 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.020665 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.020665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199064 Printed all double excitations greater than 0.019331 ******************************************************************************* -------------------------- 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= 0.985696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7403777264 20.1467027735 2 0.9185450426 24.9948820677 3 0.9844491150 26.7882231026 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.330370416481372 @@ 6 2 -198.152203100299374 @@ 6 3 -198.086299027909035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9904 % Double Excitation Contribution : 4.0096 % ||T1||/||T2|| : 4.8929 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 | | 0.969740 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.051609 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.052814 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.050239 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.042928 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.068334 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.050689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195949 Printed all double excitations greater than 0.040048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1764 % Double Excitation Contribution : 4.8236 % ||T1||/||T2|| : 4.4420 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 | | 0.916992 | | 5 2 | 1 1 | 22 | | -0.310473 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.046244 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.055372 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.066446 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.051604 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.046649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195117 Printed all double excitations greater than 0.043925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8528 % Double Excitation Contribution : 6.1472 % ||T1||/||T2|| : 3.9074 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 | | 0.299911 | | 5 2 | 1 1 | 22 | | 0.843535 | | 5 2 | 2 1 | 23 | | -0.353348 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.080237 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.093095 | | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.055240 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.081228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193755 Printed all double excitations greater than 0.049587 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= 0.984449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.740376 20.146646 2 0.918543 24.994837 3 0.984449 26.788208 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.086299570955589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9904 % Double Excitation Contribution : 4.0096 % ||T1||/||T2|| : 4.8929 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 | | 0.969740 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.051609 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.052814 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.050239 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.042928 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.068334 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.050689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195949 Printed all double excitations greater than 0.040048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1764 % Double Excitation Contribution : 4.8236 % ||T1||/||T2|| : 4.4420 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 | | 0.916995 | | 5 2 | 1 1 | 22 | | -0.310465 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.046245 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.055371 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.066446 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.051604 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.046649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195117 Printed all double excitations greater than 0.043925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8528 % Double Excitation Contribution : 6.1472 % ||T1||/||T2|| : 3.9074 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 | | 0.299901 | | 5 2 | 1 1 | 22 | | 0.843538 | | 5 2 | 2 1 | 23 | | -0.353348 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.080237 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.093095 | | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.055240 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.081228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193755 Printed all double excitations greater than 0.049587 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= 0.918543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.740301 20.144624 2 0.918489 24.993349 Converged root to diff. 0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.152259441950463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0027 % Double Excitation Contribution : 3.9973 % ||T1||/||T2|| : 4.9007 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 | | 0.969801 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.051556 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.052704 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.050129 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.042816 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.068168 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.050536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195962 Printed all double excitations greater than 0.039987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1933 % Double Excitation Contribution : 4.8067 % ||T1||/||T2|| : 4.4502 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 | | 0.917096 | | 5 2 | 1 1 | 22 | | -0.310414 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.046207 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.055146 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.066295 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.051453 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.046554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195134 Printed all double excitations greater than 0.043848 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.740301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.740121 20.139716 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.740121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.740121 20.139709 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.330627450505659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0336 % Double Excitation Contribution : 3.9664 % ||T1||/||T2|| : 4.9206 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 | | 0.969957 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.051422 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.052431 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.049864 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.042541 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.067735 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.050133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195994 Printed all double excitations greater than 0.039831 ******************************************************************************* -------------------------- 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= 0.941530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7219967176 19.6465300807 2 0.9046779274 24.6175386689 3 0.9408970047 25.6031098976 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.348751425285826 @@ 6 2 -198.166070215472644 @@ 6 3 -198.129851138149490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7967 % Double Excitation Contribution (+/-): 0.3356 % / 0.8678 % ||T1||/||T2|| : 9.0610 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 | | 0.984707 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.025959 | | 6 1 1 1 | 2 6 2 3 | 9 32 | (+) 8645 | 0.022811 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.027100 | | 5 5 2 5 | 2 7 1 2 | 23 74 | (-) 11515 | 0.022059 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.029956 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.026013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6314 % Double Excitation Contribution (+/-): 0.2734 % / 1.0951 % ||T1||/||T2|| : 8.4894 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 | | 0.813090 | | 5 2 | 1 1 | 22 | | -0.544762 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.026006 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.025313 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.026480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198627 Printed all double excitations greater than 0.023397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3296 % Double Excitation Contribution (+/-): 0.3931 % / 1.2773 % ||T1||/||T2|| : 7.6725 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 | | 0.553251 | | 5 2 | 1 1 | 22 | | 0.706173 | | 5 2 | 2 1 | 23 | | -0.399041 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.037968 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.028406 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.041516 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.034220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198323 Printed all double excitations greater than 0.025849 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= 0.940897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721995 19.646483 2 0.904676 24.617499 3 0.940896 25.603079 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.129852275328602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7967 % Double Excitation Contribution (+/-): 0.3356 % / 0.8678 % ||T1||/||T2|| : 9.0610 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 | | 0.984707 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.025959 | | 6 1 1 1 | 2 6 2 3 | 9 32 | (+) 8645 | 0.022811 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.027100 | | 5 5 2 5 | 2 7 1 2 | 23 74 | (-) 11515 | 0.022059 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.029956 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.026013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6315 % Double Excitation Contribution (+/-): 0.2734 % / 1.0951 % ||T1||/||T2|| : 8.4894 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 | | 0.813096 | | 5 2 | 1 1 | 22 | | -0.544755 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.026005 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.025312 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.026481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198627 Printed all double excitations greater than 0.023397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3296 % Double Excitation Contribution (+/-): 0.3931 % / 1.2773 % ||T1||/||T2|| : 7.6725 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 | | 0.553243 | | 5 2 | 1 1 | 22 | | 0.706179 | | 5 2 | 2 1 | 23 | | -0.399043 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.037968 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.028406 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.041517 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.034220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198323 Printed all double excitations greater than 0.025849 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= 0.904676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721951 19.645298 2 0.904650 24.616788 Converged root to diff. 0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.166097802843268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7985 % Double Excitation Contribution (+/-): 0.3350 % / 0.8664 % ||T1||/||T2|| : 9.0681 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 | | 0.984720 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.025945 | | 6 1 1 1 | 2 6 2 3 | 9 32 | (+) 8645 | 0.022796 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.027072 | | 5 5 2 5 | 2 7 1 2 | 23 74 | (-) 11515 | 0.022033 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.029921 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.025980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6337 % Double Excitation Contribution (+/-): 0.2729 % / 1.0934 % ||T1||/||T2|| : 8.4966 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 | | 0.813118 | | 5 2 | 1 1 | 22 | | -0.544747 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.025970 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.025280 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.026450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023377 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.721951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721740 19.639534 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.721740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721739 19.639520 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.349009039867951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8084 % Double Excitation Contribution (+/-): 0.3323 % / 0.8593 % ||T1||/||T2|| : 9.1059 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 | | 0.984766 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.025876 | | 6 1 1 1 | 2 6 2 3 | 9 32 | (+) 8645 | 0.022725 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.026912 | | 5 5 2 5 | 2 7 1 2 | 23 74 | (-) 11515 | 0.021887 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.029704 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.025773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021833 ******************************************************************************* -------------------------- 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= 0.985696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7403777264 20.1467027735 2 0.9185450426 24.9948820677 3 0.9844491150 26.7882231026 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.330370416481372 @@ 7 2 -198.152203100299374 @@ 7 3 -198.086299027909035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9904 % Double Excitation Contribution : 4.0096 % ||T1||/||T2|| : 4.8929 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 | | 0.969740 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.051609 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.052814 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.050689 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.068334 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.042928 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.050239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195949 Printed all double excitations greater than 0.040048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1764 % Double Excitation Contribution : 4.8236 % ||T1||/||T2|| : 4.4420 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 | | 0.916992 | | 5 3 | 1 1 | 25 | | -0.310473 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.046244 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.055372 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.051604 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.066446 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.046649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195117 Printed all double excitations greater than 0.043925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8528 % Double Excitation Contribution : 6.1472 % ||T1||/||T2|| : 3.9074 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 | | 0.299911 | | 5 3 | 1 1 | 25 | | 0.843535 | | 5 3 | 2 1 | 26 | | -0.353348 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.080237 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.093095 | | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.055240 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.081228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193755 Printed all double excitations greater than 0.049587 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= 0.984449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.740376 20.146646 2 0.918543 24.994837 3 0.984449 26.788208 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.086299570955617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9904 % Double Excitation Contribution : 4.0096 % ||T1||/||T2|| : 4.8929 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 | | 0.969740 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.051609 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.052814 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.050689 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.068334 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.042928 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.050239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195949 Printed all double excitations greater than 0.040048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1764 % Double Excitation Contribution : 4.8236 % ||T1||/||T2|| : 4.4420 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 | | 0.916995 | | 5 3 | 1 1 | 25 | | -0.310465 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.046245 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.055371 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.051604 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.066446 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.046649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195117 Printed all double excitations greater than 0.043925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8528 % Double Excitation Contribution : 6.1472 % ||T1||/||T2|| : 3.9074 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 | | 0.299901 | | 5 3 | 1 1 | 25 | | 0.843538 | | 5 3 | 2 1 | 26 | | -0.353348 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.080237 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.093095 | | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.055240 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.081228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193755 Printed all double excitations greater than 0.049587 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= 0.918543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.740301 20.144624 2 0.918489 24.993349 Converged root to diff. 0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.152259441950491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0027 % Double Excitation Contribution : 3.9973 % ||T1||/||T2|| : 4.9007 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 | | 0.969801 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.051556 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.052704 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.050536 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.068168 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.042816 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.050129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195962 Printed all double excitations greater than 0.039987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1933 % Double Excitation Contribution : 4.8067 % ||T1||/||T2|| : 4.4502 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 | | 0.917096 | | 5 3 | 1 1 | 25 | | -0.310414 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.046207 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.055146 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.051453 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.066295 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.046554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195134 Printed all double excitations greater than 0.043848 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.740301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.740121 20.139716 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.740121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.740121 20.139709 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.330627450505659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0336 % Double Excitation Contribution : 3.9664 % ||T1||/||T2|| : 4.9206 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 | | 0.969957 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.051422 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.052431 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.050133 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.067735 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.042541 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.049864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195994 Printed all double excitations greater than 0.039831 ******************************************************************************* -------------------------- 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= 0.941530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7219967176 19.6465300807 2 0.9046779274 24.6175386689 3 0.9408970047 25.6031098976 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.348751425285826 @@ 7 2 -198.166070215472644 @@ 7 3 -198.129851138149519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7967 % Double Excitation Contribution (+/-): 0.3356 % / 0.8678 % ||T1||/||T2|| : 9.0610 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 | | 0.984707 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.025959 | | 8 1 2 1 | 1 10 1 3 | 22 36 | (+) 11854 | 0.022811 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.026013 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.029956 | | 5 5 3 5 | 5 11 1 2 | 29 78 | (-) 14717 | 0.022059 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.027100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6314 % Double Excitation Contribution (+/-): 0.2734 % / 1.0951 % ||T1||/||T2|| : 8.4894 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 | | 0.813090 | | 5 3 | 1 1 | 25 | | -0.544762 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | 0.026006 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.025313 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.026480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198627 Printed all double excitations greater than 0.023397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3296 % Double Excitation Contribution (+/-): 0.3931 % / 1.2773 % ||T1||/||T2|| : 7.6725 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 | | 0.553251 | | 5 3 | 1 1 | 25 | | 0.706173 | | 5 3 | 2 1 | 26 | | -0.399041 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.037968 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.028406 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.041516 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.034220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198323 Printed all double excitations greater than 0.025849 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= 0.940897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721995 19.646483 2 0.904676 24.617499 3 0.940896 25.603079 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.129852275328602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7967 % Double Excitation Contribution (+/-): 0.3356 % / 0.8678 % ||T1||/||T2|| : 9.0610 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 | | 0.984707 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.025959 | | 8 1 2 1 | 1 10 1 3 | 22 36 | (+) 11854 | 0.022811 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.026013 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.029956 | | 5 5 3 5 | 5 11 1 2 | 29 78 | (-) 14717 | 0.022059 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.027100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6315 % Double Excitation Contribution (+/-): 0.2734 % / 1.0951 % ||T1||/||T2|| : 8.4894 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 | | 0.813096 | | 5 3 | 1 1 | 25 | | -0.544755 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | 0.026005 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.025312 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.026481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198627 Printed all double excitations greater than 0.023397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3296 % Double Excitation Contribution (+/-): 0.3931 % / 1.2773 % ||T1||/||T2|| : 7.6725 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 | | 0.553243 | | 5 3 | 1 1 | 25 | | 0.706179 | | 5 3 | 2 1 | 26 | | -0.399043 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.037968 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.028406 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.041517 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.034220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198323 Printed all double excitations greater than 0.025849 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= 0.904676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721951 19.645298 2 0.904650 24.616788 Converged root to diff. 0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.166097802843268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7985 % Double Excitation Contribution (+/-): 0.3350 % / 0.8664 % ||T1||/||T2|| : 9.0681 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 | | 0.984720 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.025945 | | 8 1 2 1 | 1 10 1 3 | 22 36 | (+) 11854 | 0.022796 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.025980 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.029921 | | 5 5 3 5 | 5 11 1 2 | 29 78 | (-) 14717 | 0.022033 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.027072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6337 % Double Excitation Contribution (+/-): 0.2729 % / 1.0934 % ||T1||/||T2|| : 8.4966 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 | | 0.813118 | | 5 3 | 1 1 | 25 | | -0.544747 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | 0.025970 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.025280 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.026450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023377 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.721951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721740 19.639534 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.721740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721739 19.639520 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.349009039867980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8084 % Double Excitation Contribution (+/-): 0.3323 % / 0.8593 % ||T1||/||T2|| : 9.1059 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 | | 0.984766 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.025876 | | 8 1 2 1 | 1 10 1 3 | 22 36 | (+) 11854 | 0.022725 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.025773 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.029704 | | 5 5 3 5 | 5 11 1 2 | 29 78 | (-) 14717 | 0.021887 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.026912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021833 ******************************************************************************* -------------------------- 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= 1.461608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8537020180 23.2304136122 2 0.8551879225 23.2708471298 3 1.3252779604 36.0626477647 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.217046124892704 @@ 8 2 -198.215560220415568 @@ 8 3 -197.745470182502999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2670 % Double Excitation Contribution : 3.7330 % ||T1||/||T2|| : 5.0782 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 | | 0.691609 | | 3 6 | 1 1 | 30 | | 0.691609 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.043214 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.043214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196232 Printed all double excitations greater than 0.038642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4435 % Double Excitation Contribution : 3.5565 % ||T1||/||T2|| : 5.2075 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 | | 0.691980 | | 3 6 | 1 1 | 30 | | -0.691980 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.042560 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.042560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196411 Printed all double excitations greater than 0.037717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0813 % Double Excitation Contribution : 99.9187 % ||T1||/||T2|| : 0.0285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.019702 | | 3 6 | 1 1 | 30 | | 0.019703 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.593482 | | 1 8 6 6 | 4 2 1 1 | 56 53 | 7720 | 0.328459 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.593471 | | 4 5 6 6 | 1 5 1 1 | 53 56 | 12545 | 0.328454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.005702 Printed all double excitations greater than 0.199919 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= 1.325278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.853519 23.225423 2 0.854998 23.265676 3 1.330949 36.216970 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= 1.330949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.853528 23.225691 2 0.855008 23.265963 3 1.330722 36.210791 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= 1.330722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.853528 23.225680 2 0.855008 23.265951 3 1.330731 36.211038 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.740016928160458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2942 % Double Excitation Contribution : 3.7058 % ||T1||/||T2|| : 5.0975 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 | | 0.691711 | | 3 6 | 1 1 | 30 | | 0.691711 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.042964 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.042964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196259 Printed all double excitations greater than 0.038501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4691 % Double Excitation Contribution : 3.5309 % ||T1||/||T2|| : 5.2270 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 | | 0.692074 | | 3 6 | 1 1 | 30 | | -0.692074 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.042308 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.042308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196437 Printed all double excitations greater than 0.037581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0805 % Double Excitation Contribution : 99.9195 % ||T1||/||T2|| : 0.0284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.019603 | | 3 6 | 1 1 | 30 | | 0.019603 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.591480 | | 1 8 6 6 | 4 2 1 1 | 56 53 | 7720 | 0.331415 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.591476 | | 4 5 6 6 | 1 5 1 1 | 53 56 | 12545 | 0.331413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.005676 Printed all double excitations greater than 0.199919 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= 0.855008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.853029 23.212097 2 0.854486 23.251737 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= 0.854486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.853028 23.212078 2 0.854485 23.251717 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.216263240535255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3734 % Double Excitation Contribution : 3.6266 % ||T1||/||T2|| : 5.1550 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 | | 0.692006 | | 3 6 | 1 1 | 30 | | 0.692006 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.042238 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.042238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196340 Printed all double excitations greater than 0.038087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5432 % Double Excitation Contribution : 3.4568 % ||T1||/||T2|| : 5.2847 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 | | 0.692349 | | 3 6 | 1 1 | 30 | | -0.692349 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.041587 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.041587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196513 Printed all double excitations greater than 0.037185 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.853028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.853026 23.212028 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.217721797132100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3734 % Double Excitation Contribution : 3.6266 % ||T1||/||T2|| : 5.1550 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 | | 0.692006 | | 3 6 | 1 1 | 30 | | 0.692006 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.042238 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.042238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196340 Printed all double excitations greater than 0.038087 ******************************************************************************* -------------------------- 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= 1.448028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8336227015 22.6840276165 2 0.8562917957 23.3008850482 3 1.2609091574 34.3110835362 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.237125441381977 @@ 8 2 -198.214456347191714 @@ 8 3 -197.809838985464978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8795 % Double Excitation Contribution (+/-): 0.2930 % / 0.8275 % ||T1||/||T2|| : 9.3938 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 | | 0.699092 | | 3 6 | 1 1 | 30 | | 0.699092 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.008015 | | 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | -0.004696 | | 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004696 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.008015 | | 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.006905 | | 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006905 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.018588 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.018588 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006439 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.006051 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006439 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.006051 | | 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004415 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004415 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.009207 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.009207 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.005664 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.006931 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.005664 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.006931 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006457 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008652 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008652 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006457 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007293 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007293 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.015263 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004369 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009069 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006907 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007456 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.011116 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006907 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007456 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007420 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009069 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004832 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.011116 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005133 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004832 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007343 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007343 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005133 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.004393 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.009861 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016511 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006173 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005697 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006687 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005515 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006283 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007293 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.006203 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | -0.004461 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.005012 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005761 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007650 | | 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | 0.004722 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005940 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.004823 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.006118 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007945 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.005758 | | 5 5 2 7 | 4 1 1 1 | 25 55 | (+) 7825 | 0.004344 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.004393 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.009861 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016511 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006173 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006687 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005515 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005697 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.007293 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.006203 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | -0.004461 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.005012 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006283 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007650 | | 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | 0.004722 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005940 | | 8 5 2 6 | 1 7 1 1 | 22 58 | (+) 12650 | -0.004344 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005761 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.004823 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.006118 | | 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.005758 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007420 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013456 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.015263 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.017523 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004369 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005407 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.011063 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006837 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007909 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005679 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013456 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.008437 | | 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004379 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005215 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015444 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005407 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.011063 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006837 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007909 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.005578 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015444 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.020928 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005679 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.008437 | | 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004379 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005578 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.017523 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.020928 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.004234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7458 % Double Excitation Contribution (+/-): 0.3379 % / 0.9163 % ||T1||/||T2|| : 8.8730 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 | | 0.700160 | | 3 6 | 1 1 | 30 | | -0.700160 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | 0.008038 | | 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.004741 | | 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004741 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.008038 | | 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | -0.006872 | | 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006872 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.018773 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.018773 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.006926 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.006669 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006926 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.006669 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.009332 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.009332 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.005869 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.007397 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.005869 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.007397 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | 0.006602 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008944 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | 0.008944 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006602 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | 0.007797 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007797 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.016225 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005097 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | -0.009200 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.007460 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007451 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.013879 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | -0.007460 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | -0.007451 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007550 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009200 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | -0.004780 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.005453 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | 0.013879 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | 0.005271 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.005453 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.008820 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | 0.008820 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005271 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.010003 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.016578 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006384 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005769 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006809 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005769 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005223 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007798 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.006604 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | -0.004966 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.005223 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | -0.005881 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | -0.007033 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.005881 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.010885 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.007423 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.012974 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.011550 | | 1 8 6 6 | 3 3 1 1 | 55 54 | (+) 7787 | -0.004872 | | 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | 0.004964 | | 1 8 6 6 | 4 3 1 1 | 56 54 | (+) 7788 | 0.005130 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.010003 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016578 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | 0.006384 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | -0.006809 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005769 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | 0.005769 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | -0.007798 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.006604 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | 0.004966 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | 0.005223 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | 0.005223 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007033 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005881 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005881 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.007423 | | 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | -0.004964 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.011550 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | 0.007550 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | -0.013445 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.016225 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.017981 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.005097 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005317 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.011317 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006747 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007855 | | 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | -0.004780 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | -0.005710 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013445 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | -0.008449 | | 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | -0.004500 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | -0.005276 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.018503 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | 0.005317 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | -0.011317 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.006747 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.007855 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005669 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | -0.018503 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.021392 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005710 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.008449 | | 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004500 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005669 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.017981 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.021392 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.004480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.3111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0709 % Double Excitation Contribution (+/-): 28.5998 % / 71.3293 % ||T1||/||T2|| : 0.0266 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 | | -0.016465 | | 2 7 | 2 1 | 38 | | 0.007125 | | 3 6 | 1 1 | 30 | | 0.016465 | | 3 6 | 2 1 | 31 | | -0.007125 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.445256 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.499037 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | -0.261270 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.286906 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.499036 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.286906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.005326 Printed all double excitations greater than 0.199929 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= 1.260909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.833352 22.676651 2 0.856042 23.294101 3 1.269245 34.537913 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= 1.269245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.833374 22.677269 2 0.856066 23.294740 3 1.268893 34.528335 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= 1.268893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.833373 22.677243 2 0.856065 23.294713 3 1.268908 34.528740 Converged root to diff. -0.000015 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.801840265661298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8905 % Double Excitation Contribution (+/-): 0.2902 % / 0.8194 % ||T1||/||T2|| : 9.4408 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 | | 0.699137 | | 3 6 | 1 1 | 30 | | 0.699137 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.007999 | | 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | -0.004692 | | 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004692 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.007999 | | 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.006898 | | 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006898 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.018531 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.018531 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006408 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.006021 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006408 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.006021 | | 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004417 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004417 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.009161 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.009161 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.005620 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.006885 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.005620 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.006885 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006428 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008623 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008623 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006428 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007261 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007261 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.015075 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004372 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009050 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006890 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007438 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.011031 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006890 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007438 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007409 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009050 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004817 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.011031 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005134 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004817 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007269 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007269 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005134 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.004382 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.009809 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016453 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006163 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005686 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006649 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005504 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006274 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007249 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.006156 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | -0.004441 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.005003 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005745 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007571 | | 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | 0.004682 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005922 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.004751 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.006064 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007923 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.005744 | | 5 5 2 7 | 4 1 1 1 | 25 55 | (+) 7825 | 0.004329 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.004382 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.009809 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016453 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006163 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006649 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005504 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005686 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.007249 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.006156 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | -0.004441 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.005003 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006274 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007571 | | 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | 0.004682 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005922 | | 8 5 2 6 | 1 7 1 1 | 22 58 | (+) 12650 | -0.004329 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005745 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.004751 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.006064 | | 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.005744 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007409 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013347 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.015075 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.017363 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004372 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005347 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.010974 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006794 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007859 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005661 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013347 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.008402 | | 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004346 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005220 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015329 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005347 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010974 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006794 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007859 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.005568 | | 3 5 6 5 | 2 13 1 1 | 31 66 | (-) 16202 | -0.004224 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015329 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.020756 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005661 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.008402 | | 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004346 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005568 | | 8 6 1 6 | 2 1 3 1 | 8 82 | (-) 16867 | 0.004224 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.017363 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.020756 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.004213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7597 % Double Excitation Contribution (+/-): 0.3338 % / 0.9065 % ||T1||/||T2|| : 8.9234 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 | | 0.700215 | | 3 6 | 1 1 | 30 | | -0.700215 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | 0.008020 | | 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.004737 | | 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004737 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.008020 | | 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | -0.006864 | | 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006864 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.018711 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.018711 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.006893 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.006637 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006893 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.006637 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.009283 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.009283 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.005821 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.007346 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.005821 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.007346 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | 0.006573 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008913 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | 0.008913 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006573 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | 0.007762 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007762 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.016022 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005100 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | -0.009178 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.007439 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007431 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.013790 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | -0.007439 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | -0.007431 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007538 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009178 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | -0.004762 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.005436 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | 0.013790 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | 0.005272 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.005436 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.008744 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | 0.008744 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005272 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.009948 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.016515 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006374 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005758 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006769 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005758 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005214 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007750 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.006554 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | -0.004945 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.005214 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | -0.005869 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | -0.006960 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.005869 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.010640 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.007233 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.012821 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.011418 | | 1 8 6 6 | 3 3 1 1 | 55 54 | (+) 7787 | -0.004791 | | 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | 0.004895 | | 1 8 6 6 | 4 3 1 1 | 56 54 | (+) 7788 | 0.005077 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.009948 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016515 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | 0.006374 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | -0.006769 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005758 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | 0.005758 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | -0.007750 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.006554 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | 0.004945 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | 0.005214 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | 0.005214 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.006960 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005869 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005869 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.007233 | | 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | -0.004895 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.011418 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | 0.007538 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | -0.013334 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.016022 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.017815 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.005100 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005253 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.011224 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006703 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007805 | | 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | -0.004762 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | -0.005692 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013334 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | -0.008415 | | 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | -0.004466 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | -0.005279 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.018380 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | 0.005253 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | -0.011224 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.006703 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.007805 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005660 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | -0.018380 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.021214 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005692 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.008415 | | 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004466 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005660 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.017815 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.021214 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.004455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.5287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0714 % Double Excitation Contribution (+/-): 28.3898 % / 71.5388 % ||T1||/||T2|| : 0.0267 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 | | -0.016411 | | 2 7 | 2 1 | 38 | | 0.007306 | | 3 6 | 1 1 | 30 | | 0.016411 | | 3 6 | 2 1 | 31 | | -0.007306 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.441143 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.497533 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | -0.263691 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.290545 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.497533 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.290545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.005344 Printed all double excitations greater than 0.199929 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= 0.856065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.832896 22.664240 2 0.855621 23.282637 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= 0.855621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.832895 22.664214 2 0.855620 23.282610 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.215127949103334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9108 % Double Excitation Contribution (+/-): 0.2849 % / 0.8042 % ||T1||/||T2|| : 9.5297 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 | | 0.699218 | | 3 6 | 1 1 | 30 | | 0.699218 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.007964 | | 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | -0.004684 | | 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004684 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.007964 | | 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.006881 | | 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006881 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.018420 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.018420 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006343 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005962 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006343 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005962 | | 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004419 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004419 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.009074 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.009074 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.005531 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.006795 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.005531 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.006795 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006374 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008566 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008566 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006374 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007199 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007199 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014737 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004375 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009008 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006851 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007398 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.010882 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006851 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007398 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007385 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009008 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004785 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.010882 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005135 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004785 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007140 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007140 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005135 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.004359 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.009709 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016339 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006142 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005664 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006578 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005480 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006254 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007172 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.006072 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | -0.004405 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004985 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005714 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007433 | | 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | 0.004609 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005889 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.004560 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.005925 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007883 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.005718 | | 5 5 2 7 | 4 1 1 1 | 25 55 | (+) 7825 | 0.004300 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.004359 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.009709 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016339 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006142 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006578 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005480 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005664 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.007172 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.006072 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | -0.004405 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004985 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006254 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007433 | | 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | 0.004609 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005889 | | 8 5 2 6 | 1 7 1 1 | 22 58 | (+) 12650 | -0.004300 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005714 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.004560 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.005925 | | 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.005718 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007385 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013151 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014737 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.017074 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004375 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005240 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.010814 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006717 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007771 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005626 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013151 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.008341 | | 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004285 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005223 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015125 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005240 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010814 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006717 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007771 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.005550 | | 3 5 6 5 | 2 13 1 1 | 31 66 | (-) 16202 | -0.004212 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015125 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.020446 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005626 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.008341 | | 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004285 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005550 | | 8 6 1 6 | 2 1 3 1 | 8 82 | (-) 16867 | 0.004212 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.017074 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.020446 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.004174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7851 % Double Excitation Contribution (+/-): 0.3263 % / 0.8886 % ||T1||/||T2|| : 9.0172 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 | | 0.700313 | | 3 6 | 1 1 | 30 | | -0.700313 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | 0.007986 | | 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.004729 | | 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004729 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.007986 | | 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | -0.006848 | | 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006848 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.018594 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.018594 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.006828 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.006575 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006828 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.006575 | | 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | 0.004423 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004423 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.009191 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.009191 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.005730 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.007252 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.005730 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.007252 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | 0.006518 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008856 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | 0.008856 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006518 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | 0.007697 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007697 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.015659 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005104 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | -0.009135 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.007398 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007393 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.013628 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | -0.007398 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | -0.007393 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007513 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009135 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | -0.004727 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.005402 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | 0.013628 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | 0.005272 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.005402 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.008605 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | 0.008605 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005272 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.009844 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.016396 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006354 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005736 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006695 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005736 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005198 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007660 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.006464 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | -0.004904 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.005198 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | -0.005844 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | -0.006827 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.005844 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.010216 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.006910 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.012534 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.011176 | | 1 8 6 6 | 3 3 1 1 | 55 54 | (+) 7787 | -0.004648 | | 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | 0.004766 | | 1 8 6 6 | 4 3 1 1 | 56 54 | (+) 7788 | 0.004981 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.009844 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016396 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | 0.006354 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | -0.006695 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005736 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | 0.005736 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | -0.007660 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.006464 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | 0.004904 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | 0.005198 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | 0.005198 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.006827 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005844 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005844 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.006910 | | 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | -0.004766 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.011176 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | 0.007513 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | -0.013133 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.015659 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.017513 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.005104 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005140 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.011055 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006624 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007714 | | 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | -0.004727 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | -0.005658 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013133 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | -0.008352 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | -0.005283 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.018156 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | 0.005140 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | -0.011055 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.006624 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.007714 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005641 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | -0.018156 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.020889 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005658 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.008352 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005641 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.017513 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.020889 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.004409 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.832895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.832873 22.663624 Converged root to diff. 0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.237875266387931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9117 % Double Excitation Contribution (+/-): 0.2847 % / 0.8036 % ||T1||/||T2|| : 9.5337 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 | | 0.699222 | | 3 6 | 1 1 | 30 | | 0.699222 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.007961 | | 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | -0.004684 | | 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004684 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.007961 | | 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.006880 | | 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006880 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.018415 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.018415 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006339 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005958 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006339 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005958 | | 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004419 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004419 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.009071 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.009071 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.005527 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.006791 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.005527 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.006791 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006370 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008561 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008561 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006370 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007195 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007195 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014725 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004376 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009005 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006849 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007396 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.010875 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006849 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007396 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007383 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009005 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004783 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.010875 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005136 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004783 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007135 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007135 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005136 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.004357 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.009705 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016333 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006142 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005663 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006574 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005479 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006253 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007170 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.006068 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | -0.004404 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004984 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005712 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007430 | | 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | 0.004607 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005887 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.004553 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.005919 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007880 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.005716 | | 5 5 2 7 | 4 1 1 1 | 25 55 | (+) 7825 | 0.004298 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.004357 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.009705 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016333 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006142 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006574 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005479 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005663 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.007170 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.006068 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | -0.004404 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004984 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006253 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007430 | | 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | 0.004607 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005887 | | 8 5 2 6 | 1 7 1 1 | 22 58 | (+) 12650 | -0.004298 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005712 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.004553 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.005919 | | 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.005716 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007383 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013140 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014725 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.017065 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004376 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005235 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.010807 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006711 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007766 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005624 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013140 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.008338 | | 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004282 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005223 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015115 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005235 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010807 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006711 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007766 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.005549 | | 3 5 6 5 | 2 13 1 1 | 31 66 | (-) 16202 | -0.004211 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015115 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.020436 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005624 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.008338 | | 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004282 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005549 | | 8 6 1 6 | 2 1 3 1 | 8 82 | (-) 16867 | 0.004211 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.017065 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.020436 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.004173 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.5351673095 Total MP2 energy: -199.0527816123 Total CC2 energy: -199.0553178102 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0373784 | 28.22850 | 227678.238 | 97.49 | | ^1Ag | 2 | 1.1156710 | 30.35895 | 244861.477 | 96.60 | | ^1Ag | 3 | 1.1862641 | 32.27989 | 260354.871 | 97.01 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9657442 | 26.27924 | 211956.344 | 99.33 | | ^3Ag | 2 | 1.0095655 | 27.47167 | 221574.005 | 99.14 | | ^3Ag | 3 | 1.1351341 | 30.88857 | 249133.147 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5695842 | 15.49918 | 125009.290 | 97.44 | | ^1B3u | 2 | 0.8960345 | 24.38234 | 196656.842 | 96.86 | | ^1B3u | 3 | 1.1664029 | 31.73944 | 255995.853 | 95.69 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5137799 | 13.98066 | 112761.654 | 99.17 | | ^3B3u | 2 | 0.8654984 | 23.55141 | 189954.935 | 98.94 | | ^3B3u | 3 | 1.1327653 | 30.82411 | 248613.238 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5695842 | 15.49918 | 125009.290 | 97.44 | | ^1B2u | 2 | 0.8960345 | 24.38234 | 196656.842 | 96.86 | | ^1B2u | 3 | 1.1664029 | 31.73944 | 255995.853 | 95.69 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5137799 | 13.98066 | 112761.654 | 99.17 | | ^3B2u | 2 | 0.8654984 | 23.55141 | 189954.935 | 98.94 | | ^3B2u | 3 | 1.1327653 | 30.82411 | 248613.238 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0336490 | 28.12702 | 226859.728 | 97.32 | | ^1B1g | 2 | 1.0373786 | 28.22851 | 227678.282 | 97.13 | | ^1B1g | 3 | 1.2710107 | 34.58596 | 278954.611 | 95.72 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0095653 | 27.47167 | 221573.973 | 99.14 | | ^3B1g | 2 | 1.0346830 | 28.15516 | 227086.667 | 99.02 | | ^3B1g | 3 | 1.2582450 | 34.23859 | 276152.861 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8498878 | 23.12662 | 186528.802 | 97.21 | | ^1B1u | 2 | 0.8852175 | 24.08799 | 194282.786 | 96.87 | | ^1B1u | 3 | 1.0222895 | 27.81791 | 224366.611 | 96.95 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7972314 | 21.69377 | 174972.068 | 99.20 | | ^3B1u | 2 | 0.8294484 | 22.57044 | 182042.888 | 99.08 | | ^3B1u | 3 | 0.9146270 | 24.88827 | 200737.424 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7364350 | 20.03942 | 161628.802 | 96.96 | | ^1B2g | 2 | 0.9177309 | 24.97273 | 201418.651 | 96.79 | | ^1B2g | 3 | 0.9869889 | 26.85733 | 216619.016 | 96.42 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.7176509 | 19.52828 | 157506.172 | 99.00 | | ^3B2g | 2 | 0.9044064 | 24.61015 | 198494.264 | 99.00 | | ^3B2g | 3 | 0.9415789 | 25.62166 | 206652.677 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7364350 | 20.03942 | 161628.802 | 96.96 | | ^1B3g | 2 | 0.9177309 | 24.97273 | 201418.651 | 96.79 | | ^1B3g | 3 | 0.9869889 | 26.85733 | 216619.016 | 96.42 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.7176509 | 19.52828 | 157506.172 | 99.00 | | ^3B3g | 2 | 0.9044064 | 24.61015 | 198494.264 | 99.00 | | ^3B3g | 3 | 0.9415789 | 25.62166 | 206652.677 | 98.83 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8498876 | 23.12662 | 186528.765 | 97.21 | | ^1Au | 2 | 0.8512482 | 23.16364 | 186827.387 | 97.31 | | ^1Au | 3 | 1.4584036 | 39.68518 | 320082.591 | 95.68 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8294493 | 22.57046 | 182043.073 | 99.08 | | ^3Au | 2 | 0.8525275 | 23.19845 | 187108.161 | 99.00 | | ^3Au | 3 | 1.4453291 | 39.32941 | 317213.077 | 98.44 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.0179394166 2 ^1Ag -197.9396468203 3 ^1Ag -197.8690537232 1 ^3Ag -198.0895736408 2 ^3Ag -198.0457523511 3 ^3Ag -197.9201836610 1 ^1B3u -198.4857335682 2 ^1B3u -198.1592832991 3 ^1B3u -197.8889148686 1 ^3B3u -198.5415379050 2 ^3B3u -198.1898194344 3 ^3B3u -197.9225525394 1 ^1B2u -198.4857335682 2 ^1B2u -198.1592832991 3 ^1B2u -197.8889148686 1 ^3B2u -198.5415379050 2 ^3B2u -198.1898194344 3 ^3B2u -197.9225525394 1 ^1B1g -198.0216688229 2 ^1B1g -198.0179392196 3 ^1B1g -197.7843070723 1 ^3B1g -198.0457524970 2 ^3B1g -198.0206348155 3 ^3B1g -197.7970727820 1 ^1B1u -198.2054300452 2 ^1B1u -198.1701002969 3 ^1B1u -198.0330283013 1 ^3B1u -198.2580864030 2 ^3B1u -198.2258693731 3 ^3B1u -198.1406907991 1 ^1B2g -198.3188827950 2 ^1B2g -198.1375869035 3 ^1B2g -198.0683289431 1 ^3B2g -198.3376668796 2 ^3B2g -198.1509113894 3 ^3B2g -198.1137389223 1 ^1B3g -198.3188827950 2 ^1B3g -198.1375869035 3 ^1B3g -198.0683289431 1 ^3B3g -198.3376668796 2 ^3B3g -198.1509113894 3 ^3B3g -198.1137389223 1 ^1Au -198.2054302126 2 ^1Au -198.2040695938 3 ^1Au -197.5969142021 1 ^3Au -198.2258685309 2 ^3Au -198.2027902932 3 ^3Au -197.6099886724 Total SCF energy: -198.5351673095 Total RSTAR energy: -199.0553178102 Total CCSD energy: -199.0593344097 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0376964 | 28.23716 | 227748.033 | 97.04 | | ^1Ag | 2 | 1.1202279 | 30.48295 | 245861.611 | 95.84 | | ^1Ag | 3 | 1.1884421 | 32.33916 | 260832.900 | 96.74 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9655020 | 26.27265 | 211903.193 | 99.35 | | ^3Ag | 2 | 1.0107339 | 27.50347 | 221830.442 | 99.16 | | ^3Ag | 3 | 1.1353438 | 30.89428 | 249179.153 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5715778 | 15.55342 | 125446.827 | 97.21 | | ^1B3u | 2 | 0.8976972 | 24.42758 | 197021.760 | 96.44 | | ^1B3u | 3 | 1.1693026 | 31.81834 | 256632.245 | 95.19 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5137739 | 13.98050 | 112760.330 | 99.14 | | ^3B3u | 2 | 0.8662491 | 23.57184 | 190119.692 | 98.89 | | ^3B3u | 3 | 1.1340178 | 30.85819 | 248888.142 | 98.50 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5715778 | 15.55342 | 125446.827 | 97.21 | | ^1B2u | 2 | 0.8976972 | 24.42758 | 197021.760 | 96.44 | | ^1B2u | 3 | 1.1693026 | 31.81834 | 256632.245 | 95.19 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5137739 | 13.98050 | 112760.330 | 99.14 | | ^3B2u | 2 | 0.8662491 | 23.57184 | 190119.692 | 98.89 | | ^3B2u | 3 | 1.1340178 | 30.85819 | 248888.142 | 98.50 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0353147 | 28.17235 | 227225.306 | 97.14 | | ^1B1g | 2 | 1.0376969 | 28.23717 | 227748.147 | 96.57 | | ^1B1g | 3 | 1.2733341 | 34.64918 | 279464.533 | 94.35 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0107326 | 27.50343 | 221830.167 | 99.16 | | ^3B1g | 2 | 1.0347294 | 28.15642 | 227096.843 | 98.94 | | ^3B1g | 3 | 1.2631260 | 34.37141 | 277224.101 | 98.42 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8515882 | 23.17289 | 186902.013 | 96.97 | | ^1B1u | 2 | 0.8911333 | 24.24897 | 195581.149 | 96.75 | | ^1B1u | 3 | 1.0242451 | 27.87113 | 224795.819 | 96.55 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7976096 | 21.70406 | 175055.071 | 99.22 | | ^3B1u | 2 | 0.8310953 | 22.61525 | 182404.343 | 99.10 | | ^3B1u | 3 | 0.9108746 | 24.78616 | 199913.872 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7390086 | 20.10945 | 162193.641 | 96.71 | | ^1B2g | 2 | 0.9176342 | 24.97010 | 201397.424 | 96.18 | | ^1B2g | 3 | 0.9856961 | 26.82216 | 216335.289 | 95.37 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.7200447 | 19.59341 | 158031.547 | 99.02 | | ^3B2g | 2 | 0.9032454 | 24.57856 | 198239.460 | 98.92 | | ^3B2g | 3 | 0.9415299 | 25.62033 | 206641.936 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7390086 | 20.10945 | 162193.641 | 96.71 | | ^1B3g | 2 | 0.9176342 | 24.97010 | 201397.424 | 96.18 | | ^1B3g | 3 | 0.9856961 | 26.82216 | 216335.289 | 95.37 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.7200447 | 19.59341 | 158031.547 | 99.02 | | ^3B3g | 2 | 0.9032454 | 24.57856 | 198239.460 | 98.92 | | ^3B3g | 3 | 0.9415299 | 25.62033 | 206641.936 | 98.72 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8515882 | 23.17289 | 186901.994 | 96.97 | | ^1Au | 2 | 0.8529885 | 23.21100 | 187209.336 | 97.11 | | ^1Au | 3 | 1.4616081 | 39.77238 | 320785.897 | 95.11 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8310949 | 22.61524 | 182404.252 | 99.10 | | ^3Au | 2 | 0.8540483 | 23.23984 | 187441.941 | 99.01 | | ^3Au | 3 | 1.4480282 | 39.40285 | 317805.461 | 98.23 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.0216380104 2 ^1Ag -197.9391064749 3 ^1Ag -197.8708922604 1 ^3Ag -198.0938324143 2 ^3Ag -198.0486005366 3 ^3Ag -197.9239906400 1 ^1B3u -198.4877566043 2 ^1B3u -198.1616372124 3 ^1B3u -197.8900318560 1 ^3B3u -198.5455605393 2 ^3B3u -198.1930853473 3 ^3B3u -197.9253165854 1 ^1B2u -198.4877566043 2 ^1B2u -198.1616372124 3 ^1B2u -197.8900318560 1 ^3B2u -198.5455605393 2 ^3B2u -198.1930853473 3 ^3B2u -197.9253165854 1 ^1B1g -198.0240197277 2 ^1B1g -198.0216374875 3 ^1B1g -197.7860002922 1 ^3B1g -198.0486017881 2 ^3B1g -198.0246050478 3 ^3B1g -197.7962084537 1 ^1B1u -198.2077461700 2 ^1B1u -198.1682011189 3 ^1B1u -198.0350892862 1 ^3B1u -198.2617248119 2 ^3B1u -198.2282390650 3 ^3B1u -198.1484597765 1 ^1B2g -198.3203257979 2 ^1B2g -198.1417002201 3 ^1B2g -198.0736382986 1 ^3B2g -198.3392896958 2 ^3B2g -198.1560889621 3 ^3B2g -198.1178044651 1 ^1B3g -198.3203257979 2 ^1B3g -198.1417002201 3 ^1B3g -198.0736382986 1 ^3B3g -198.3392896958 2 ^3B3g -198.1560889621 3 ^3B3g -198.1178044651 1 ^1Au -198.2077462583 2 ^1Au -198.2063459066 3 ^1Au -197.5977263032 1 ^3Au -198.2282394799 2 ^3Au -198.2052860799 3 ^3Au -197.6113061706 Total SCF energy: -198.5351673095 Total RSTAR energy: -199.0593344097 Total CC3 energy: -199.0707481429 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0377829 | 28.23951 | 227767.019 | 95.54 | | ^1Ag | 2 | 1.1155113 | 30.35461 | 244826.428 | 88.57 | | ^1Ag | 3 | 1.1638702 | 31.67052 | 255439.974 | 2.98 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9680293 | 26.34142 | 212457.874 | 99.24 | | ^3Ag | 2 | 1.0125883 | 27.55393 | 222237.436 | 99.00 | | ^3Ag | 3 | 1.1359140 | 30.90979 | 249304.306 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5722519 | 15.57177 | 125594.765 | 96.78 | | ^1B3u | 2 | 0.8969954 | 24.40849 | 196867.724 | 95.54 | | ^1B3u | 3 | 1.1686975 | 31.80188 | 256499.444 | 93.58 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5146033 | 14.00307 | 112942.379 | 99.00 | | ^3B3u | 2 | 0.8659947 | 23.56491 | 190063.855 | 98.60 | | ^3B3u | 3 | 1.1337169 | 30.85001 | 248822.101 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5722519 | 15.57177 | 125594.765 | 96.78 | | ^1B2u | 2 | 0.8969954 | 24.40849 | 196867.724 | 95.54 | | ^1B2u | 3 | 1.1686975 | 31.80188 | 256499.444 | 93.58 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5146033 | 14.00307 | 112942.379 | 99.00 | | ^3B2u | 2 | 0.8659947 | 23.56491 | 190063.855 | 98.60 | | ^3B2u | 3 | 1.1337169 | 30.85001 | 248822.101 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0369280 | 28.21625 | 227579.384 | 96.60 | | ^1B1g | 2 | 1.0377828 | 28.23951 | 227767.005 | 94.63 | | ^1B1g | 3 | 1.1638656 | 31.67039 | 255438.962 | 2.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0125896 | 27.55397 | 222237.730 | 99.00 | | ^3B1g | 2 | 1.0344200 | 28.14800 | 227028.943 | 97.97 | | ^3B1g | 3 | 1.1224350 | 30.54301 | 246346.001 | 13.31 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8530300 | 23.21213 | 187218.433 | 96.37 | | ^1B1u | 2 | 0.8930649 | 24.30153 | 196005.090 | 96.07 | | ^1B1u | 3 | 1.0233620 | 27.84710 | 224601.992 | 95.78 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7999918 | 21.76888 | 175577.905 | 99.07 | | ^3B1u | 2 | 0.8328704 | 22.66356 | 182793.925 | 98.91 | | ^3B1u | 3 | 0.9112848 | 24.79732 | 200003.897 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7401207 | 20.13971 | 162437.715 | 96.03 | | ^1B2g | 2 | 0.9184887 | 24.99335 | 201584.967 | 95.19 | | ^1B2g | 3 | 0.9844486 | 26.78821 | 216061.485 | 93.85 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.7217391 | 19.63952 | 158403.422 | 98.81 | | ^3B2g | 2 | 0.9046503 | 24.61679 | 198547.798 | 98.63 | | ^3B2g | 3 | 0.9408959 | 25.60308 | 206502.772 | 98.33 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7401207 | 20.13971 | 162437.715 | 96.03 | | ^1B3g | 2 | 0.9184887 | 24.99335 | 201584.967 | 95.19 | | ^1B3g | 3 | 0.9844486 | 26.78821 | 216061.485 | 93.85 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.7217391 | 19.63952 | 158403.422 | 98.81 | | ^3B3g | 2 | 0.9046503 | 24.61679 | 198547.798 | 98.63 | | ^3B3g | 3 | 0.9408959 | 25.60308 | 206502.772 | 98.33 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8530263 | 23.21203 | 187217.641 | 96.37 | | ^1Au | 2 | 0.8544849 | 23.25172 | 187537.757 | 96.54 | | ^1Au | 3 | 1.3307312 | 36.21104 | 292061.740 | 0.08 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8328729 | 22.66362 | 182794.466 | 98.91 | | ^3Au | 2 | 0.8556202 | 23.28261 | 187786.925 | 98.79 | | ^3Au | 3 | 1.2689079 | 34.52874 | 278493.086 | 0.07 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.0329652368 2 ^1Ag -197.9552368479 3 ^1Ag -197.9068779755 1 ^3Ag -198.1027188345 2 ^3Ag -198.0581598674 3 ^3Ag -197.9348341325 1 ^1B3u -198.4984962843 2 ^1B3u -198.1737527838 3 ^1B3u -197.9020506750 1 ^3B3u -198.5561447973 2 ^3B3u -198.2047534906 3 ^3B3u -197.9370312235 1 ^1B2u -198.4984962843 2 ^1B2u -198.1737527838 3 ^1B2u -197.9020506750 1 ^3B2u -198.5561447973 2 ^3B2u -198.2047534906 3 ^3B2u -197.9370312235 1 ^1B1g -198.0338201616 2 ^1B1g -198.0329652991 3 ^1B1g -197.9068825851 1 ^3B1g -198.0581585286 2 ^3B1g -198.0363281567 3 ^3B1g -197.9483131619 1 ^1B1u -198.2177181894 2 ^1B1u -198.1776832342 3 ^1B1u -198.0473861603 1 ^3B1u -198.2707563384 2 ^3B1u -198.2378777309 3 ^3B1u -198.1594633265 1 ^1B2g -198.3306274505 2 ^1B2g -198.1522594420 3 ^1B2g -198.0862995710 1 ^3B2g -198.3490090399 2 ^3B2g -198.1660978028 3 ^3B2g -198.1298522753 1 ^1B3g -198.3306274505 2 ^1B3g -198.1522594420 3 ^1B3g -198.0862995710 1 ^3B3g -198.3490090399 2 ^3B3g -198.1660978028 3 ^3B3g -198.1298522753 1 ^1Au -198.2177217971 2 ^1Au -198.2162632405 3 ^1Au -197.7400169282 1 ^3Au -198.2378752664 2 ^3Au -198.2151279491 3 ^3Au -197.8018402657 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 19263.144 3800.885 Date and time (Linux) : Wed Oct 9 11:11:19 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 5 hours 21 minutes 4 seconds Total wall time used in DALTON: 1 hour 3 minutes 21 seconds Date and time (Linux) : Wed Oct 9 11:11:19 2019 Host name : nazare020.cluster