************************************************************************ *************** 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 : nazare090.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 1.800 ******************************************************************* *********** 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 0.90000000 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 0.9000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000 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: 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 8.618553 0.000000 1.000000 0.000000 IC 8.618553 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 58638.50 MHz ( 1.955970 cm-1) @ Nuclear repulsion energy : 45.000000000000 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 0.39 seconds Total CPU time used in HERMIT: 0.41 seconds Total wall time used in HERMIT: 0.12 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 -26.413340 -2.104435 -0.721991 Huckel EHT eigenvalues for symmetry : 2 -0.891598 Huckel EHT eigenvalues for symmetry : 3 -0.891598 Huckel EHT eigenvalues for symmetry : 5 -26.409850 -1.326934 -0.393848 Huckel EHT eigenvalues for symmetry : 6 -0.568402 Huckel EHT eigenvalues for symmetry : 7 -0.568402 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:07:58 2019 Host name : nazare090.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 -197.901865046 4.18D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.986172 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.376197059 9.79D-01 -4.74D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.980863 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.407470441 2.59D-01 -3.13D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.989280 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.410112586 5.71D-02 -2.64D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.986574 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.410269815 5.92D-03 -1.57D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.987081 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.410271442 6.37D-04 -1.63D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.987031 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.410271461 6.34D-05 -2.00D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.987035 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.410271462 4.95D-06 -2.62D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.987035 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.410271462 4.09D-07 -1.19D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.410271461733 4.09D-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 -26.37593886 -2.25738915 -0.95119599 0.68906527 0.84084213 1.88533294 2.80257058 3.39073768 4.55919495 6.57774039 7.56289412 8.69607961 9.20223723 11.28063819 14.00450516 22.13463928 2 B3u -1.02399357 0.77849186 2.12701671 3.77049924 6.71743074 7.03253556 8.81600250 9.37708232 3 B2u -1.02399357 0.77849186 2.12701671 3.77049924 6.71743074 7.03253556 8.81600250 9.37708232 4 B1g 1.88533294 6.57774039 8.69607961 5 B1u -26.37436406 -1.32003161 0.56402451 1.07419753 1.42175598 2.55509202 3.04827557 3.68450268 7.37281501 7.86511390 8.51609473 9.01878551 10.89879547 14.28177007 21.46358035 23.28848157 6 B2g -0.49412957 0.96628182 3.26983280 4.43051917 7.55495487 8.83025969 9.52967696 10.76884694 7 B3g -0.49412957 0.96628182 3.26983280 4.43051917 7.55495487 8.83025969 9.52967696 10.76884694 8 Au 2.55509202 8.51609473 9.01878551 E(LUMO) : 0.56402451 au (symmetry 5) - E(HOMO) : -0.49412957 au (symmetry 6) ------------------------------------------ gap : 1.05815408 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.165 0.033 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.410271461733 @ Nuclear repulsion: 45.000000000000 @ Electronic energy: -243.410271461733 @ Final gradient norm: 0.000000409145 Date and time (Linux) : Wed Oct 9 10:07:58 2019 Host name : nazare090.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 0.7035 -0.0138 0.0077 0.0388 -0.0338 0.0000 -0.2394 2 F :s -0.0107 0.6052 0.2767 -0.1796 -0.0846 -0.0000 -1.1435 3 F :s 0.0046 -0.0037 -0.0154 -0.5144 -0.0234 0.0000 0.6354 4 F :s 0.0009 -0.1102 0.1816 1.9634 -0.1433 -0.0000 -0.9203 5 F :pz -0.0055 -0.3008 0.6667 -0.1444 0.0675 -0.0000 0.4497 6 F :pz 0.0033 0.0405 -0.0252 -0.0903 0.7605 0.0000 -1.1328 7 F :pz 0.0018 0.0817 -0.0832 0.0028 -1.2144 -0.0000 0.6194 8 F :dxx 0.0008 -0.0029 0.0023 -0.0494 0.0080 -0.0019 0.0815 9 F :dyy 0.0008 -0.0029 0.0023 -0.0494 0.0080 0.0019 0.0815 10 F :dzz 0.0010 0.0109 -0.0126 -0.0571 -0.0180 0.0000 0.0706 11 F :dxx 0.0016 -0.0056 -0.0036 -0.3682 -0.0279 0.3158 0.7148 12 F :dyy 0.0016 -0.0056 -0.0036 -0.3682 -0.0279 -0.3158 0.7148 13 F :dzz 0.0012 0.0141 -0.0271 -0.3844 -0.0194 0.0000 0.0862 14 F :fxxz -0.0001 0.0004 -0.0023 -0.0005 -0.0553 -0.0080 0.0693 15 F :fyyz -0.0001 0.0004 -0.0023 -0.0005 -0.0553 0.0080 0.0693 16 F :fzzz 0.0000 -0.0055 0.0039 0.0087 -0.0497 -0.0000 0.0742 Orbital 8 9 10 11 12 13 1 F :s -0.6397 -0.2331 0.0000 -0.0937 0.0000 0.1298 2 F :s -2.8355 -0.9764 -0.0000 -0.5577 0.0000 0.3888 3 F :s 0.7159 -0.0111 0.0000 0.1738 -0.0000 -0.2882 4 F :s -0.1741 0.4977 -0.0000 -0.1667 0.0000 0.0105 5 F :pz -0.8809 2.2716 -0.0000 0.8006 0.0000 0.2331 6 F :pz 1.6202 -3.4508 0.0000 -0.3824 -0.0000 -3.6166 7 F :pz -0.1876 -0.3740 -0.0000 -0.0929 0.0000 0.4985 8 F :dxx 0.1114 0.0192 -0.0248 -0.1249 0.4067 -0.1266 9 F :dyy 0.1114 0.0192 0.0248 -0.1249 -0.4067 -0.1266 10 F :dzz 0.1080 0.0139 0.0000 0.3595 -0.0000 0.1503 11 F :dxx 0.4704 -0.0671 0.0630 0.2700 -0.1792 -0.0259 12 F :dyy 0.4704 -0.0671 -0.0630 0.2700 0.1792 -0.0259 13 F :dzz 0.8186 0.3565 0.0000 -0.0552 -0.0000 -0.0510 14 F :fxxz -0.1112 0.2055 0.3211 0.0859 0.0137 0.6055 15 F :fyyz -0.1112 0.2055 -0.3211 0.0859 -0.0137 0.6055 16 F :fzzz -0.1027 0.2986 -0.0000 -0.1309 0.0000 0.5371 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6715 -0.1708 0.1992 -2.4419 0.2118 -0.0000 0.0267 2 F :px 0.0004 -0.8557 0.1694 3.9719 0.3441 0.0000 3.1298 3 F :px -0.0707 0.8314 -0.1311 0.2537 -0.1578 0.0000 -0.3872 4 F :dxz -0.0133 0.0078 0.0154 0.0168 0.3171 -0.0000 -0.1216 5 F :dxz -0.0293 0.0401 0.6052 0.0951 -0.2206 0.0000 0.0845 6 F :fxxx -0.0010 0.0608 -0.0096 -0.2880 0.0096 -0.1412 -0.5541 7 F :fxyy -0.0010 0.0608 -0.0096 -0.2880 0.0096 0.4236 -0.5541 8 F :fxzz 0.0061 0.0579 -0.0013 -0.3067 -0.4115 -0.0000 -0.4461 Orbital 8 1 F :px -0.0318 2 F :px 0.1582 4 F :dxz 0.7747 5 F :dxz -0.3732 6 F :fxxx -0.0984 7 F :fxyy -0.0984 8 F :fxzz 0.1685 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6715 -0.1708 0.1992 -2.4419 0.2118 0.0000 0.0267 2 F :py 0.0004 -0.8557 0.1694 3.9719 0.3441 -0.0000 3.1298 3 F :py -0.0707 0.8314 -0.1311 0.2537 -0.1578 0.0000 -0.3872 4 F :dyz -0.0133 0.0078 0.0154 0.0168 0.3171 -0.0000 -0.1216 5 F :dyz -0.0293 0.0401 0.6052 0.0951 -0.2206 0.0000 0.0845 6 F :fxxy -0.0010 0.0608 -0.0096 -0.2880 0.0096 0.4236 -0.5541 7 F :fyyy -0.0010 0.0608 -0.0096 -0.2880 0.0096 -0.1412 -0.5541 8 F :fyzz 0.0061 0.0579 -0.0013 -0.3067 -0.4115 0.0000 -0.4461 Orbital 8 1 F :py -0.0318 2 F :py 0.1582 4 F :dyz 0.7747 5 F :dyz -0.3732 6 F :fxxy -0.0984 7 F :fyyy -0.0984 8 F :fyzz 0.1685 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0038 -0.0497 0.8133 2 F :dxy 0.6317 0.1259 -0.3584 3 F :fxyz -0.0159 0.6422 0.0274 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7024 0.0047 -0.0168 -0.0166 -0.1011 0.0000 0.0676 2 F :s -0.0149 0.6932 -0.3973 0.1203 -0.7155 0.0000 0.1065 3 F :s 0.0051 0.0003 0.0386 -0.2854 -0.9219 0.0000 0.5460 4 F :s -0.0018 0.0937 -3.3852 1.7670 11.0034 -0.0000 0.7223 5 F :pz -0.0056 0.2476 0.1835 -0.7955 0.3809 0.0000 -0.9565 6 F :pz 0.0087 -0.0289 0.0859 -0.1507 -0.3909 -0.0000 -0.7095 7 F :pz 0.0034 -0.0535 2.2864 0.2375 -3.9285 0.0000 -0.7257 8 F :dxx 0.0009 0.0019 -0.0022 -0.0206 -0.0727 -0.0022 0.0472 9 F :dyy 0.0009 0.0019 -0.0022 -0.0206 -0.0727 0.0022 0.0472 10 F :dzz 0.0009 -0.0027 0.0111 -0.0299 -0.0675 -0.0000 0.0355 11 F :dxx 0.0019 0.0052 0.0579 -0.1639 -0.7462 0.4092 0.1780 12 F :dyy 0.0019 0.0052 0.0579 -0.1639 -0.7462 -0.4092 0.1780 13 F :dzz 0.0001 -0.0052 -0.1111 -0.3989 -0.4277 0.0000 1.4176 14 F :fxxz -0.0003 0.0004 0.0048 0.0133 0.0283 0.0020 -0.0270 15 F :fyyz -0.0003 0.0004 0.0048 0.0133 0.0283 -0.0020 -0.0270 16 F :fzzz -0.0002 0.0016 0.0237 0.0278 -0.0236 0.0000 -0.0976 Orbital 8 9 10 11 12 1 F :s 0.4458 -0.0243 -0.1845 -0.0000 0.0000 2 F :s 2.2396 -0.0951 -0.8742 -0.0000 0.0000 3 F :s -1.3285 -0.8255 -0.1571 -0.0000 0.0000 4 F :s 7.1034 0.4581 -1.4028 0.0000 -0.0000 5 F :pz -0.2379 -2.4510 -0.4792 -0.0000 0.0000 6 F :pz 0.3535 5.6891 0.2727 0.0000 -0.0000 7 F :pz -2.1435 0.8608 1.1257 -0.0000 0.0000 8 F :dxx -0.1423 -0.0522 -0.1199 0.2027 -0.3628 9 F :dyy -0.1423 -0.0522 -0.1199 -0.2027 0.3628 10 F :dzz -0.1305 -0.0440 0.1779 0.0000 -0.0000 11 F :dxx -1.2590 -0.3795 0.1730 -0.0381 0.2668 12 F :dyy -1.2590 -0.3795 0.1730 0.0381 -0.2668 13 F :dzz -0.8293 -1.3794 -0.8691 -0.0000 0.0000 14 F :fxxz -0.0205 -0.0172 0.1005 -0.3500 -0.2235 15 F :fyyz -0.0205 -0.0172 0.1005 0.3500 0.2235 16 F :fzzz -0.0243 -0.3212 0.4612 -0.0000 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7724 -0.2245 -0.8105 -2.4983 0.0000 -0.0730 -0.4606 2 F :px 0.0080 -0.8542 0.9114 4.5779 0.0000 -1.8256 3.9336 3 F :px 0.1063 1.6009 -0.5620 0.1864 -0.0000 0.6276 -0.2249 4 F :dxz 0.0027 0.0145 -0.0182 0.0097 -0.0000 0.6386 0.5366 5 F :dxz 0.0022 -0.0514 1.2010 -0.7132 0.0000 -0.6806 -0.8058 6 F :fxxx 0.0007 0.0570 -0.0742 -0.2956 -0.1477 0.3081 -0.5467 7 F :fxyy 0.0007 0.0570 -0.0742 -0.2956 0.4431 0.3081 -0.5467 8 F :fxzz 0.0010 0.0632 -0.1047 -0.3326 0.0000 0.4706 -0.3970 Orbital 8 1 F :px 0.7952 2 F :px -1.9667 3 F :px -0.3070 4 F :dxz 0.1631 5 F :dxz 1.0510 6 F :fxxx 0.2650 7 F :fxyy 0.2650 8 F :fxzz -0.6391 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7724 -0.2245 -0.8105 -2.4983 0.0000 -0.0730 -0.4606 2 F :py 0.0080 -0.8542 0.9114 4.5779 -0.0000 -1.8256 3.9336 3 F :py 0.1063 1.6009 -0.5620 0.1864 -0.0000 0.6276 -0.2249 4 F :dyz 0.0027 0.0145 -0.0182 0.0097 -0.0000 0.6386 0.5366 5 F :dyz 0.0022 -0.0514 1.2010 -0.7132 0.0000 -0.6806 -0.8058 6 F :fxxy 0.0007 0.0570 -0.0742 -0.2956 0.4431 0.3081 -0.5467 7 F :fyyy 0.0007 0.0570 -0.0742 -0.2956 -0.1477 0.3081 -0.5467 8 F :fyzz 0.0010 0.0632 -0.1047 -0.3326 0.0000 0.4706 -0.3970 Orbital 8 1 F :py 0.7952 2 F :py -1.9667 3 F :py -0.3070 4 F :dyz 0.1631 5 F :dyz 1.0510 6 F :fxxy 0.2650 7 F :fyyy 0.2650 8 F :fyzz -0.6391 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0044 -0.4054 -0.7256 2 F :dxy 0.8184 0.0762 0.5337 3 F :fxyz 0.0040 0.7000 -0.4469 Total CPU time used in SIRIUS : 0.21 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 10:07:58 2019 Host name : nazare090.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster MP2 energy : -198.9247470283006862 Iter. 1: Coupled cluster CC2 energy : -198.9247197450040403 Iter. 2: Coupled cluster CC2 energy : -198.9268744578994301 Iter. 3: Coupled cluster CC2 energy : -198.9270203272260176 Iter. 4: Coupled cluster CC2 energy : -198.9269892413443586 Iter. 5: Coupled cluster CC2 energy : -198.9269896907308635 Iter. 6: Coupled cluster CC2 energy : -198.9269901571864523 Iter. 7: Coupled cluster CC2 energy : -198.9269901992339271 Iter. 8: Coupled cluster CC2 energy : -198.9269901922730526 CC2 energy converged to within 0.10D-07 is -198.926990192273 Final 2-norm of the CC vector function: 5.00416843D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.4102714617 Total MP2 energy: -198.9247470283 Total CC2 energy: -198.9269901923 +--------------------------------------------+ ! 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. 89 Start vector guessed from diagonal ... selected element no. 82 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 1.0149722366 27.6187994914 2 1.1012768786 29.9672682663 3 1.2060630005 32.8186436870 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.912017955714163 @@ 1 2 -197.825713313629649 @@ 1 3 -197.720927191809182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6383 % Double Excitation Contribution : 2.3617 % ||T1||/||T2|| : 6.4298 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 | | 0.694047 | | 7 7 | 1 1 | 89 | | -0.694047 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.031524 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.031524 | | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.038633 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.038633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197624 Printed all double excitations greater than 0.030736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.9673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8396 % Double Excitation Contribution : 3.1604 % ||T1||/||T2|| : 5.5355 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 | | -0.221670 | | 6 6 | 1 1 | 82 | | 0.650128 | | 7 7 | 1 1 | 89 | | 0.650128 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.038432 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.062386 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.038432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.196814 Printed all double excitations greater than 0.035555 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0795 % Double Excitation Contribution : 2.9205 % ||T1||/||T2|| : 5.7654 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 | | 0.940870 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.044977 | | 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.044977 | | 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | -0.046989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.197058 Printed all double excitations greater than 0.034179 -------------------------- 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. 89 Start vector guessed from diagonal ... selected element no. 82 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 0.9466951016 25.7608841388 2 0.9875858194 26.8735771708 3 1.1486983980 31.2576734490 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.980295090691243 @@ 1 2 -197.939404372918688 @@ 1 3 -197.778291794286190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3419 % Double Excitation Contribution (+/-): 0.3071 % / 0.3510 % ||T1||/||T2|| : 12.2862 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 | | 0.666092 | | 7 7 | 1 1 | 89 | | 0.666092 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.025431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.016225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1738 % Double Excitation Contribution (+/-): 0.2531 % / 0.5731 % ||T1||/||T2|| : 10.9560 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 | | -0.692766 | | 7 7 | 1 1 | 89 | | 0.692766 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.030703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199172 Printed all double excitations greater than 0.018179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0224 % Double Excitation Contribution (+/-): 0.3239 % / 0.6537 % ||T1||/||T2|| : 10.0642 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 | | 0.957133 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.022299 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.022299 | | 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.028846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019775 ******************************************************************************* -------------------------- 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 0.6148722944 16.7315262425 2 0.9418028024 25.6277579051 3 1.2065455635 32.8317748940 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.312117897891966 @@ 2 2 -197.985187389912312 @@ 2 3 -197.720444628818967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2064 % Double Excitation Contribution : 2.7936 % ||T1||/||T2|| : 5.8988 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 | | 0.957660 | | 5 6 | 2 1 | 53 | | -0.208466 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.040544 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.047108 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.041880 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.042395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197187 Printed all double excitations greater than 0.033428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3746 % Double Excitation Contribution : 2.6254 % ||T1||/||T2|| : 6.0901 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 | | 0.201065 | | 5 6 | 2 1 | 53 | | 0.949776 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.046979 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.039654 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.038396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.197357 Printed all double excitations greater than 0.032406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8236 % Double Excitation Contribution : 4.1764 % ||T1||/||T2|| : 4.7900 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 | | 0.969078 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.051824 | | 6 1 5 1 | 7 5 1 3 | 44 31 | 2084 | -0.044525 | | 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.053504 | | 6 1 1 5 | 3 6 1 2 | 3 75 | 14419 | -0.041726 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.056439 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.046308 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.067202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195779 Printed all double excitations greater than 0.040872 ******************************************************************************* -------------------------- 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 0.5703970201 15.5212924652 2 0.8987312835 24.4557222578 3 1.1713891804 31.8751210479 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.356593172208193 @@ 2 2 -198.028258908738849 @@ 2 3 -197.755601011851013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0992 % Double Excitation Contribution (+/-): 0.2887 % / 0.6122 % ||T1||/||T2|| : 10.4884 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 | | 0.941952 | | 5 6 | 2 1 | 53 | | -0.289254 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.023824 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.021031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1041 % Double Excitation Contribution (+/-): 0.2779 % / 0.6179 % ||T1||/||T2|| : 10.5178 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 | | 0.281570 | | 5 6 | 2 1 | 53 | | 0.935017 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.020090 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.021344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6831 % Double Excitation Contribution (+/-): 0.4219 % / 0.8950 % ||T1||/||T2|| : 8.6566 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 | | 0.944683 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | 0.024349 | | 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.029703 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.025662 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.032111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.198679 Printed all double excitations greater than 0.022951 ******************************************************************************* -------------------------- 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 0.6148722944 16.7315262425 2 0.9418028024 25.6277579051 3 1.2065455635 32.8317748940 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.312117897891966 @@ 3 2 -197.985187389912312 @@ 3 3 -197.720444628818967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2064 % Double Excitation Contribution : 2.7936 % ||T1||/||T2|| : 5.8988 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 | | 0.957660 | | 5 7 | 2 1 | 56 | | -0.208466 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.040544 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.041880 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.047108 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.042395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197187 Printed all double excitations greater than 0.033428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3746 % Double Excitation Contribution : 2.6254 % ||T1||/||T2|| : 6.0901 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 | | 0.201065 | | 5 7 | 2 1 | 56 | | 0.949776 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.039654 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.046979 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.038396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.197357 Printed all double excitations greater than 0.032406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8236 % Double Excitation Contribution : 4.1764 % ||T1||/||T2|| : 4.7900 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 | | 0.969078 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.053504 | | 7 1 5 1 | 6 9 2 3 | 50 35 | 2362 | -0.044525 | | 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.051824 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.067202 | | 5 1 3 5 | 2 10 1 2 | 26 79 | 14714 | -0.041726 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.046308 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.056439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195779 Printed all double excitations greater than 0.040872 ******************************************************************************* -------------------------- 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 0.5703970201 15.5212924652 2 0.8987312835 24.4557222578 3 1.1713891804 31.8751210479 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.356593172208193 @@ 3 2 -198.028258908738849 @@ 3 3 -197.755601011851013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0992 % Double Excitation Contribution (+/-): 0.2887 % / 0.6122 % ||T1||/||T2|| : 10.4884 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 | | 0.941952 | | 5 7 | 2 1 | 56 | | -0.289254 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.023824 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.021031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1041 % Double Excitation Contribution (+/-): 0.2779 % / 0.6179 % ||T1||/||T2|| : 10.5178 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 | | 0.281570 | | 5 7 | 2 1 | 56 | | 0.935017 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.021344 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.020090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6831 % Double Excitation Contribution (+/-): 0.4219 % / 0.8950 % ||T1||/||T2|| : 8.6566 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 | | 0.944683 | +-----------------------------------------------------------------------------+ | 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | 0.024349 | | 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.029703 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.032111 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.025662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.198679 Printed all double excitations greater than 0.022951 ******************************************************************************* -------------------------- 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. 30 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0110689494 27.5125856453 2 1.0149724468 27.6188052130 3 1.3007835198 35.3961201306 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.915921242856683 @@ 4 2 -197.912017745452232 @@ 4 3 -197.626206672495869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4429 % Double Excitation Contribution : 2.5571 % ||T1||/||T2|| : 6.1731 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 | | -0.691888 | | 7 6 | 1 1 | 30 | | 0.691904 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.034741 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.034741 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.034741 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.034741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197426 Printed all double excitations greater than 0.031982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2660 % Double Excitation Contribution : 2.7340 % ||T1||/||T2|| : 5.9646 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 | | 0.692728 | | 7 6 | 1 1 | 30 | | 0.692716 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.036711 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.040402 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.036712 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.040404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197247 Printed all double excitations greater than 0.033070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.3961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8735 % Double Excitation Contribution : 4.1265 % ||T1||/||T2|| : 4.8201 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 | | 0.688779 | | 3 2 | 1 1 | 10 | | 0.688804 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 3 13 1 2 | 3 82 | 16819 | -0.048944 | | 6 1 3 5 | 3 10 1 1 | 19 66 | 16147 | -0.048945 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.043985 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.043984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195830 Printed all double excitations greater than 0.040628 ******************************************************************************* -------------------------- 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. 30 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9875856007 26.8735712218 2 1.0120907102 27.5403891699 3 1.2875892747 35.0370864580 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.939404591537681 @@ 4 2 -197.914899482097468 @@ 4 3 -197.639400917591786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.8736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1738 % Double Excitation Contribution (+/-): 0.2531 % / 0.5731 % ||T1||/||T2|| : 10.9559 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 | | 0.692769 | | 7 6 | 1 1 | 30 | | 0.692764 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005332 | | 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.005018 | | 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005136 | | 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.006938 | | 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | -0.004988 | | 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.005332 | | 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.006938 | | 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | -0.004987 | | 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005136 | | 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.003998 | | 8 6 6 5 | 2 1 1 2 | 53 45 | (-) 3045 | -0.004032 | | 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004426 | | 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.005514 | | 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.005018 | | 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.005514 | | 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.003998 | | 7 5 5 6 | 1 5 2 1 | 45 56 | (-) 3785 | 0.004032 | | 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004426 | | 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.003965 | | 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | 0.004382 | | 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.007169 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (+) 5758 | 0.004200 | | 3 1 2 1 | 2 12 1 3 | 11 38 | (+) 6226 | 0.005445 | | 6 1 7 1 | 5 9 1 2 | 41 22 | (+) 5568 | 0.005446 | | 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.007169 | | 8 2 5 2 | 3 3 2 1 | 29 42 | (+) 6416 | 0.004200 | | 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.008470 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.012111 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.011783 | | 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.005146 | | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.014439 | | 4 5 1 5 | 1 14 3 1 | 7 67 | (+) 7469 | -0.004645 | | 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004894 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005814 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.008356 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007428 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.009332 | | 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.004010 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.012111 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.011783 | | 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.005146 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | -0.004525 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.008725 | | 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.004105 | | 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.012959 | | 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.008470 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005814 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.008356 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.007428 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.009333 | | 7 5 6 5 | 1 13 1 1 | 30 66 | (+) 7449 | -0.003704 | | 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.005081 | | 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.012959 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.016264 | | 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.004010 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.004525 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.008725 | | 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.004105 | | 4 6 1 6 | 1 1 3 1 | 7 82 | (+) 8114 | -0.003704 | | 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.005081 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.014439 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.016265 | | 8 6 5 6 | 2 3 2 1 | 28 84 | (+) 8221 | 0.004645 | | 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004894 | | 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007980 | | 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.010296 | | 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.008802 | | 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004749 | | 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.008431 | | 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.007407 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.003869 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.006012 | | 8 5 1 1 | 1 9 2 3 | 4 37 | (+) 14885 | 0.004446 | | 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.006514 | | 8 5 1 1 | 2 9 2 3 | 5 37 | (+) 14886 | -0.003686 | | 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | 0.005009 | | 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.006310 | | 7 5 2 1 | 1 9 1 2 | 10 23 | (-) 14289 | 0.004224 | | 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007307 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.003869 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.006011 | | 6 5 3 1 | 4 7 1 2 | 20 21 | (+) 14213 | 0.004446 | | 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.006514 | | 6 5 3 1 | 5 7 1 2 | 21 21 | (+) 14214 | -0.003686 | | 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | 0.005009 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.004253 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.014269 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.014473 | | 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.004229 | | 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.008431 | | 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.007407 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.004253 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.014269 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.014473 | | 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.007307 | | 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.006310 | | 3 5 6 1 | 1 10 1 3 | 30 38 | (-) 14954 | 0.004224 | | 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.010296 | | 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.008802 | | 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.004229 | | 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007980 | | 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004749 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.003860 | | 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | -0.004371 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.003860 | | 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | -0.004371 | | 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | 0.004109 | | 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | 0.004109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199172 Printed all double excitations greater than 0.003636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0723 % Double Excitation Contribution (+/-): 0.2756 % / 0.6521 % ||T1||/||T2|| : 10.3340 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 | | -0.697868 | | 7 6 | 1 1 | 30 | | 0.697872 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.019390 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.019391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5484 % Double Excitation Contribution (+/-): 0.4626 % / 0.9891 % ||T1||/||T2|| : 8.2395 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 | | 0.692478 | | 3 2 | 1 1 | 10 | | 0.692491 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | 0.024260 | | 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | 0.024260 | | 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | 0.024975 | | 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | 0.024976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024097 ******************************************************************************* -------------------------- 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 0.8103695778 22.0512779345 2 0.8538527703 23.2345157902 3 1.0747253817 29.2447652824 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.116620614439398 @@ 5 2 -198.073137422014440 @@ 5 3 -197.852264810544568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3478 % Double Excitation Contribution : 2.6522 % ||T1||/||T2|| : 6.0585 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 | | 0.696274 | | 3 7 | 1 1 | 90 | | -0.696274 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.032695 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.051108 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.033601 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.051108 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.032695 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.033601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197330 Printed all double excitations greater than 0.032571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9865 % Double Excitation Contribution : 3.0135 % ||T1||/||T2|| : 5.6731 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 | | 0.687579 | | 3 7 | 1 1 | 90 | | 0.687579 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.052250 | | 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.042057 | | 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.042057 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.052250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196963 Printed all double excitations greater than 0.034719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9230 % Double Excitation Contribution : 3.0770 % ||T1||/||T2|| : 5.6124 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 | | 0.963165 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.066309 | | 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.041200 | | 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.041200 | | 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.041077 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.049409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196899 Printed all double excitations greater than 0.035083 ******************************************************************************* -------------------------- 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 0.7598573825 20.6767711812 2 0.7909610222 21.5231442701 3 1.0187907575 27.7227067332 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.167132809727946 @@ 5 2 -198.136029170077251 @@ 5 3 -197.908199434725532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2345 % Double Excitation Contribution (+/-): 0.2883 % / 0.4772 % ||T1||/||T2|| : 11.3860 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 | | 0.695203 | | 3 7 | 1 1 | 90 | | 0.695203 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.018127 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.018127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199233 Printed all double excitations greater than 0.017498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1256 % Double Excitation Contribution (+/-): 0.2773 % / 0.5971 % ||T1||/||T2|| : 10.6474 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 | | -0.701235 | | 3 7 | 1 1 | 90 | | 0.701235 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.020378 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.018956 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.020378 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.018956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1110 % Double Excitation Contribution (+/-): 0.3103 % / 0.5787 % ||T1||/||T2|| : 10.5585 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 | | 0.940863 | | 5 1 | 2 3 | 30 | | -0.285176 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.018858 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.020554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018858 ******************************************************************************* -------------------------- 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 0.7072570932 19.2454444971 2 0.8821100683 24.0034359834 3 1.1029533716 30.0128879607 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.219733099117803 @@ 6 2 -198.044880123994147 @@ 6 3 -197.824036820658392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1317 % Double Excitation Contribution : 2.8683 % ||T1||/||T2|| : 5.8192 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 | | 0.976321 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.042967 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.041973 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.042059 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.036705 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.053818 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.043835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197111 Printed all double excitations greater than 0.033872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9608 % Double Excitation Contribution : 3.0392 % ||T1||/||T2|| : 5.6484 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 | | 0.968767 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.041798 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.059150 | | 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | 0.036749 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.049510 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.041160 | | 2 5 5 5 | 5 8 2 2 | 50 75 | 11610 | -0.036015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196937 Printed all double excitations greater than 0.034866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9899 % Double Excitation Contribution : 4.0101 % ||T1||/||T2|| : 4.8926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.937437 | | 5 2 | 2 1 | 23 | | -0.237942 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.066716 | | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.045013 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.054254 | | 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.047919 | | 2 1 5 1 | 6 5 1 3 | 44 31 | 8612 | -0.040775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195949 Printed all double excitations greater than 0.040050 ******************************************************************************* -------------------------- 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 0.6885237626 18.7356846418 2 0.8725345768 23.7428736055 3 1.0641149388 28.9560404425 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.238466429673309 @@ 6 2 -198.054455615482681 @@ 6 3 -197.862875253500277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0589 % Double Excitation Contribution (+/-): 0.3092 % / 0.6319 % ||T1||/||T2|| : 10.2596 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 | | 0.988059 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.021298 | | 6 1 1 1 | 2 6 2 3 | 9 32 | (+) 8645 | 0.021097 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.020674 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.024503 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.021934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199057 Printed all double excitations greater than 0.019402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0151 % Double Excitation Contribution (+/-): 0.3024 % / 0.6825 % ||T1||/||T2|| : 10.0265 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 | | 0.979271 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.020828 | | 6 1 1 1 | 3 6 2 3 | 10 32 | (+) 8646 | 0.019888 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.027575 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.021859 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.024765 | | 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.020596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.019849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6881 % Double Excitation Contribution (+/-): 0.4189 % / 0.8930 % ||T1||/||T2|| : 8.6732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.914756 | | 5 2 | 2 1 | 23 | | -0.329132 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.029585 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.032686 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.025604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198684 Printed all double excitations greater than 0.022908 ******************************************************************************* -------------------------- 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 0.7072570932 19.2454444971 2 0.8821100683 24.0034359834 3 1.1029533716 30.0128879607 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.219733099117803 @@ 7 2 -198.044880123994147 @@ 7 3 -197.824036820658392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1317 % Double Excitation Contribution : 2.8683 % ||T1||/||T2|| : 5.8192 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 | | 0.976321 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.042967 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.041973 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.043835 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.053818 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.036705 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.042059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197111 Printed all double excitations greater than 0.033872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9608 % Double Excitation Contribution : 3.0392 % ||T1||/||T2|| : 5.6484 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 | | 0.968767 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.041798 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.049510 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.059150 | | 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | 0.036749 | | 1 5 7 5 | 1 12 1 2 | 56 79 | 14812 | -0.036015 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.041160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196937 Printed all double excitations greater than 0.034866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9899 % Double Excitation Contribution : 4.0101 % ||T1||/||T2|| : 4.8926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.937437 | | 5 3 | 2 1 | 26 | | -0.237942 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.066716 | | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.045013 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.054254 | | 3 1 5 1 | 5 9 2 3 | 50 35 | 11814 | -0.040775 | | 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.047919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195949 Printed all double excitations greater than 0.040050 ******************************************************************************* -------------------------- 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 0.6885237626 18.7356846418 2 0.8725345768 23.7428736055 3 1.0641149388 28.9560404425 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.238466429673309 @@ 7 2 -198.054455615482681 @@ 7 3 -197.862875253500277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0589 % Double Excitation Contribution (+/-): 0.3092 % / 0.6319 % ||T1||/||T2|| : 10.2596 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 | | 0.988059 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.021298 | | 8 1 2 1 | 1 10 1 3 | 22 36 | (+) 11854 | 0.021097 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.021934 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.024503 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.020674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199057 Printed all double excitations greater than 0.019402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0151 % Double Excitation Contribution (+/-): 0.3024 % / 0.6825 % ||T1||/||T2|| : 10.0265 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 | | 0.979271 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.020828 | | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.021859 | | 8 1 2 1 | 2 10 1 3 | 23 36 | (+) 11855 | 0.019888 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.024765 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.027575 | | 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.020596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.019849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6881 % Double Excitation Contribution (+/-): 0.4189 % / 0.8930 % ||T1||/||T2|| : 8.6732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.914756 | | 5 3 | 2 1 | 26 | | -0.329132 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.029585 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.032686 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.025604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198684 Printed all double excitations greater than 0.022908 ******************************************************************************* -------------------------- 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. 30 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8103694106 22.0512733836 2 0.8123096528 22.1040700610 3 1.5055410514 40.9678559923 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.116620781680325 @@ 8 2 -198.114680539428946 @@ 8 3 -197.421449140917844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3479 % Double Excitation Contribution : 2.6521 % ||T1||/||T2|| : 6.0585 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 | | 0.696245 | | 3 6 | 1 1 | 30 | | 0.696303 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.035108 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.035104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197330 Printed all double excitations greater than 0.032571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4346 % Double Excitation Contribution : 2.5654 % ||T1||/||T2|| : 6.1629 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 | | -0.696338 | | 3 6 | 1 1 | 30 | | 0.696385 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.034843 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.034841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197418 Printed all double excitations greater than 0.032033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.9679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8158 % Double Excitation Contribution : 4.1842 % ||T1||/||T2|| : 4.7853 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 | | 0.691097 | | 7 2 | 1 1 | 10 | | 0.690998 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 5 3 1 | 29 14 | 1277 | -0.048423 | | 5 3 1 2 | 8 5 3 1 | 36 14 | 1284 | -0.048429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195771 Printed all double excitations greater than 0.040911 ******************************************************************************* -------------------------- 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. 30 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7909634050 21.5232091084 2 0.8137760080 22.1439716158 3 1.4923190742 40.6080676929 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.136026787313540 @@ 8 2 -198.113214184227701 @@ 8 3 -197.434671118035453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1257 % Double Excitation Contribution (+/-): 0.2773 % / 0.5970 % ||T1||/||T2|| : 10.6480 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 | | 0.701238 | | 3 6 | 1 1 | 30 | | 0.701231 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.006294 | | 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | -0.005232 | | 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.005232 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.006294 | | 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.006854 | | 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006854 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.015235 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.015235 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.005901 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005532 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.005900 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005531 | | 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004383 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004383 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | -0.005948 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.007352 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.009043 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.009043 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.007352 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007606 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007606 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014940 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004798 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009149 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.007521 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007805 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.009291 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007521 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007805 | | 6 6 2 7 | 5 2 1 1 | 47 38 | (-) 3599 | -0.003836 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007711 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009149 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | -0.004014 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004632 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.009291 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.004961 | | 1 6 5 7 | 8 2 2 1 | 77 38 | (+) 3629 | -0.003825 | | 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | -0.004442 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004633 | | 1 6 5 7 | 11 5 1 1 | 67 41 | (-) 3907 | -0.003836 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007381 | | 2 6 6 7 | 1 5 1 1 | 83 41 | (+) 3923 | -0.003825 | | 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | -0.004442 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007380 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.004961 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.004097 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.004619 | | 6 4 1 2 | 1 2 2 1 | 8 23 | (+) 5632 | -0.004736 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.015048 | | 6 4 1 2 | 1 3 2 1 | 8 24 | (+) 5700 | 0.003862 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.005383 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005145 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.007273 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | 0.005085 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005414 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.004445 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005704 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004627 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.004879 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.004207 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.004969 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.003762 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007363 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.004815 | | 5 5 2 7 | 4 1 1 1 | 25 55 | (+) 7825 | -0.003965 | | 5 5 2 7 | 4 12 1 1 | 25 66 | (+) 8573 | 0.003773 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.004097 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.004619 | | 7 1 1 2 | 1 5 2 1 | 8 26 | (+) 10460 | -0.004736 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.015048 | | 7 1 1 2 | 1 6 2 1 | 8 27 | (+) 10528 | 0.003862 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005383 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.007273 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005085 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005145 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.004445 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005704 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004627 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005414 | | 8 5 2 6 | 1 2 1 1 | 22 53 | (+) 12310 | 0.003773 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.004207 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | 0.004969 | | 8 5 2 6 | 1 7 1 1 | 22 58 | (+) 12650 | 0.003965 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.004879 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.003762 | | 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.004815 | | 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | 0.005948 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007711 | | 8 5 1 5 | 2 13 1 1 | 2 66 | (-) 16173 | 0.003761 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011766 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014940 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.014945 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004798 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (-) 16222 | 0.003783 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005006 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.008933 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006957 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007517 | | 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | 0.004015 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.004407 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011766 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007169 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.006176 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.012310 | | 4 5 5 5 | 3 14 2 2 | 29 81 | (-) 16845 | 0.003761 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005006 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.008933 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006957 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007517 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.004876 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.012310 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.016904 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.004407 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.007169 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.004876 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.014946 | | 6 6 3 6 | 5 1 1 1 | 21 82 | (-) 16880 | 0.003783 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.016904 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.006176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.003740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0555 % Double Excitation Contribution (+/-): 0.2979 % / 0.6466 % ||T1||/||T2|| : 10.2410 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 | | -0.702156 | | 3 6 | 1 1 | 30 | | 0.702157 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.006392 | | 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | -0.005306 | | 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | 0.005306 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | 0.006392 | | 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.006964 | | 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | -0.006964 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.015519 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | 0.015519 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006283 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005925 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | -0.006284 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.005925 | | 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004438 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | 0.004438 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | -0.006201 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.007510 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | 0.009270 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.009270 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | 0.007510 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007730 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | 0.007730 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.015732 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | -0.005455 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009319 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | -0.008020 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | -0.008092 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | 0.011284 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.008021 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.008092 | | 6 6 2 7 | 5 2 1 1 | 47 38 | (-) 3599 | -0.004073 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | -0.007863 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | -0.009319 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | 0.004726 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.005032 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.011284 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005054 | | 1 6 5 7 | 8 2 2 1 | 77 38 | (+) 3629 | 0.004514 | | 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | 0.004057 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.005032 | | 1 6 5 7 | 11 5 1 1 | 67 41 | (-) 3907 | 0.004073 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | 0.008799 | | 2 6 6 7 | 1 5 1 1 | 83 41 | (+) 3923 | -0.004514 | | 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | -0.004057 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.008799 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | 0.005054 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.004163 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.004723 | | 6 4 1 2 | 1 2 2 1 | 8 23 | (+) 5632 | -0.004813 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.015338 | | 6 4 1 2 | 1 3 2 1 | 8 24 | (+) 5700 | 0.003914 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | 0.005439 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | 0.005147 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | -0.007400 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005147 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | 0.004674 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | -0.004510 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | -0.005779 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004674 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.004928 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.004362 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.004928 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.003913 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | -0.007613 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.005906 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | -0.004163 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.004723 | | 7 1 1 2 | 1 5 2 1 | 8 26 | (+) 10460 | 0.004813 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | -0.015338 | | 7 1 1 2 | 1 6 2 1 | 8 27 | (+) 10528 | -0.003914 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005439 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.007400 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005147 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005147 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.004510 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005779 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004674 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.004674 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | -0.004362 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.004928 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | -0.004928 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.005906 | | 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | -0.006200 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007863 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011945 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.015732 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.015601 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.005455 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | 0.005083 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | -0.009060 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.007050 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007620 | | 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | 0.004727 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.004450 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | -0.011945 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007259 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.006244 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | -0.014429 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005083 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.009060 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.007050 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007621 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.004924 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.014429 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.017312 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | -0.004450 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | -0.007259 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | -0.004924 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.015601 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.017312 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | -0.006244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.003887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5339 % Double Excitation Contribution (+/-): 0.4605 % / 1.0056 % ||T1||/||T2|| : 8.1981 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 | | 0.699790 | | 7 2 | 1 1 | 10 | | 0.699772 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.024462 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.024464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198528 Printed all double excitations greater than 0.024217 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 : -198.9269901922730526 Iter. 1: Coupled cluster CCSD energy : -198.9266072333001034 Iter. 2: Coupled cluster CCSD energy : -198.9312227659223140 Iter. 3: Coupled cluster CCSD energy : -198.9314295569104445 Iter. 4: Coupled cluster CCSD energy : -198.9314432576233855 Iter. 5: Coupled cluster CCSD energy : -198.9314564454305412 Iter. 6: Coupled cluster CCSD energy : -198.9314555523430101 Iter. 7: Coupled cluster CCSD energy : -198.9314552727827277 Iter. 8: Coupled cluster CCSD energy : -198.9314551953444266 Iter. 9: Coupled cluster CCSD energy : -198.9314551807833595 Iter. 10: Coupled cluster CCSD energy : -198.9314551792922430 CCSD energy converged to within 0.10D-07 is -198.931455179292 Final 2-norm of the CC vector function: 1.19193756D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.4102714617 Total RSTAR energy: -198.9269901923 Total CCSD energy: -198.9314551793 +--------------------------------------------+ ! 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 1.0153678071 27.6295635146 2 1.1070903441 30.1254607072 3 1.2081243965 32.8747371263 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.916087372150514 @@ 1 2 -197.824364835236167 @@ 1 3 -197.723330782801156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3174 % Double Excitation Contribution : 2.6826 % ||T1||/||T2|| : 6.0231 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 | | 0.691159 | | 7 7 | 1 1 | 89 | | -0.691159 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.036142 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.036142 | | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.043101 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.043101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197299 Printed all double excitations greater than 0.032757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.1255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5785 % Double Excitation Contribution : 3.4215 % ||T1||/||T2|| : 5.3129 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 | | -0.254879 | | 6 6 | 1 1 | 82 | | 0.641931 | | 7 7 | 1 1 | 89 | | 0.641931 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.040210 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.057017 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.040210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.196549 Printed all double excitations greater than 0.036995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8339 % Double Excitation Contribution : 3.1661 % ||T1||/||T2|| : 5.5303 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 | | 0.928757 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.037938 | | 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.042432 | | 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.042432 | | 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | -0.051789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.196808 Printed all double excitations greater than 0.035587 -------------------------- 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 0.9466601531 25.7599331410 2 0.9886470580 26.9024549429 3 1.1490834775 31.2681519947 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.984795026239027 @@ 1 2 -197.942808121305831 @@ 1 3 -197.782371701822541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3633 % Double Excitation Contribution (+/-): 0.2959 % / 0.3408 % ||T1||/||T2|| : 12.4924 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 | | 0.662963 | | 7 7 | 1 1 | 89 | | 0.662963 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.025112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.015959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1901 % Double Excitation Contribution (+/-): 0.2011 % / 0.6088 % ||T1||/||T2|| : 11.0665 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 | | -0.690498 | | 7 7 | 1 1 | 89 | | 0.690498 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.032058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199188 Printed all double excitations greater than 0.017999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0216 % Double Excitation Contribution (+/-): 0.2611 % / 0.7173 % ||T1||/||T2|| : 10.0603 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 | | 0.955187 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.022003 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.022003 | | 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.030778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019783 ******************************************************************************* -------------------------- 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 0.6190024348 16.8439130804 2 0.9416414868 25.6233682862 3 1.2087033789 32.8904920399 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.312452744486706 @@ 2 2 -197.989813692462235 @@ 2 3 -197.722751800363795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1102 % Double Excitation Contribution : 2.8898 % ||T1||/||T2|| : 5.7970 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 | | 0.954407 | | 5 6 | 2 1 | 53 | | -0.218007 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.046280 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.047749 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.038105 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.041257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197089 Printed all double excitations greater than 0.033999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9282 % Double Excitation Contribution : 3.0718 % ||T1||/||T2|| : 5.6173 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 | | 0.211912 | | 5 6 | 2 1 | 53 | | 0.944088 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.053939 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.040779 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.041896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196904 Printed all double excitations greater than 0.035053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3166 % Double Excitation Contribution : 4.6834 % ||T1||/||T2|| : 4.5113 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 | | 0.963664 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.055490 | | 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.052999 | | 5 1 2 5 | 9 6 1 2 | 30 75 | 14446 | -0.044440 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.063589 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.045215 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.075242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195260 Printed all double excitations greater than 0.043282 ******************************************************************************* -------------------------- 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 0.5728720801 15.5886422760 2 0.8974418383 24.4206346679 3 1.1716998105 31.8835737231 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.358583099148404 @@ 2 2 -198.034013341000446 @@ 2 3 -197.759755368761859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1233 % Double Excitation Contribution (+/-): 0.2306 % / 0.6460 % ||T1||/||T2|| : 10.6333 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 | | 0.937168 | | 5 6 | 2 1 | 53 | | -0.302100 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.025031 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.021088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0198 % Double Excitation Contribution (+/-): 0.2363 % / 0.7440 % ||T1||/||T2|| : 10.0506 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 | | 0.296601 | | 5 6 | 2 1 | 53 | | 0.928287 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.022953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5824 % Double Excitation Contribution (+/-): 0.3585 % / 1.0591 % ||T1||/||T2|| : 8.3392 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 | | 0.937400 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | 0.026461 | | 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.027438 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.035277 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.036700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.198577 Printed all double excitations greater than 0.023812 ******************************************************************************* -------------------------- 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 0.6190024348 16.8439130804 2 0.9416414868 25.6233682862 3 1.2087033789 32.8904920399 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.312452744486734 @@ 3 2 -197.989813692462263 @@ 3 3 -197.722751800363795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1102 % Double Excitation Contribution : 2.8898 % ||T1||/||T2|| : 5.7970 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 | | 0.954407 | | 5 7 | 2 1 | 56 | | -0.218007 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.046280 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.038105 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.047749 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.041257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197089 Printed all double excitations greater than 0.033999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9282 % Double Excitation Contribution : 3.0718 % ||T1||/||T2|| : 5.6173 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 | | 0.211912 | | 5 7 | 2 1 | 56 | | 0.944088 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.040779 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.053939 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.041896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196904 Printed all double excitations greater than 0.035053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3166 % Double Excitation Contribution : 4.6834 % ||T1||/||T2|| : 4.5113 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 | | 0.963664 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.052999 | | 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.055490 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.075242 | | 3 1 5 5 | 1 10 2 2 | 46 79 | 14734 | -0.044440 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.045215 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.063589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195260 Printed all double excitations greater than 0.043282 ******************************************************************************* -------------------------- 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 0.5728720801 15.5886422760 2 0.8974418383 24.4206346679 3 1.1716998105 31.8835737231 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.358583099148404 @@ 3 2 -198.034013341000446 @@ 3 3 -197.759755368761859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1233 % Double Excitation Contribution (+/-): 0.2306 % / 0.6460 % ||T1||/||T2|| : 10.6333 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 | | 0.937168 | | 5 7 | 2 1 | 56 | | -0.302100 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.025031 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.021088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0198 % Double Excitation Contribution (+/-): 0.2363 % / 0.7440 % ||T1||/||T2|| : 10.0506 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 | | 0.296601 | | 5 7 | 2 1 | 56 | | 0.928287 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.022953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5824 % Double Excitation Contribution (+/-): 0.3585 % / 1.0591 % ||T1||/||T2|| : 8.3392 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 | | 0.937400 | +-----------------------------------------------------------------------------+ | 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | 0.026461 | | 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.027438 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.036700 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.035277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.198577 Printed all double excitations greater than 0.023812 ******************************************************************************* -------------------------- 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 1.0124002224 27.5488114253 2 1.0153678480 27.6295646254 3 1.3024540192 35.4415767319 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.919054956915829 @@ 4 2 -197.916087331327475 @@ 4 3 -197.629001160103940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2385 % Double Excitation Contribution : 2.7615 % ||T1||/||T2|| : 5.9340 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 | | -0.689239 | | 7 6 | 1 1 | 30 | | 0.689239 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.037979 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.037979 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.037979 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.037979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197219 Printed all double excitations greater than 0.033236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8715 % Double Excitation Contribution : 3.1285 % ||T1||/||T2|| : 5.5645 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 | | 0.689574 | | 7 6 | 1 1 | 30 | | 0.689574 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.040452 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.045550 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.040452 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.045550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196847 Printed all double excitations greater than 0.035375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0968 % Double Excitation Contribution : 4.9032 % ||T1||/||T2|| : 4.4040 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 | | 0.684340 | | 3 2 | 1 1 | 10 | | 0.684315 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 3 13 1 2 | 3 82 | 16819 | -0.053358 | | 6 1 3 5 | 3 10 1 1 | 19 66 | 16147 | -0.053356 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.056583 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.044964 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.044966 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.056584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195035 Printed all double excitations greater than 0.044286 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9886469290 26.9024514334 2 1.0123934714 27.5486277206 3 1.2913625576 35.1397627088 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.942808250279228 @@ 4 2 -197.919061707939676 @@ 4 3 -197.640092621708163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1901 % Double Excitation Contribution (+/-): 0.2011 % / 0.6088 % ||T1||/||T2|| : 11.0665 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 | | 0.690498 | | 7 6 | 1 1 | 30 | | 0.690498 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005666 | | 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.004648 | | 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005365 | | 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005425 | | 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | -0.004999 | | 8 1 6 2 | 3 6 1 1 | 54 27 | (-) 1822 | 0.003666 | | 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.005666 | | 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005425 | | 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | -0.004999 | | 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005365 | | 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.004517 | | 8 6 6 5 | 2 1 1 2 | 53 45 | (-) 3045 | -0.005083 | | 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004534 | | 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006059 | | 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.004648 | | 4 5 2 6 | 3 6 1 1 | 24 57 | (-) 3832 | 0.003666 | | 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006059 | | 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.004517 | | 7 5 5 6 | 1 5 2 1 | 45 56 | (-) 3785 | 0.005083 | | 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004534 | | 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.003928 | | 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | 0.004261 | | 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | 0.004060 | | 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | 0.004060 | | 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.006140 | | 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.006140 | | 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007856 | | 4 5 1 5 | 2 13 1 1 | 2 66 | (-) 7421 | 0.003668 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.010206 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.011887 | | 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004230 | | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.014359 | | 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.003978 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005592 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.009607 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.006517 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.009194 | | 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.004358 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.010206 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.011887 | | 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004230 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | -0.004333 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.010245 | | 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.003796 | | 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.013821 | | 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007856 | | 8 5 5 5 | 3 14 2 2 | 29 81 | (-) 8093 | 0.003668 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005592 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.009607 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.006517 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.009194 | | 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.005849 | | 7 5 6 5 | 2 13 1 1 | 31 66 | (-) 7450 | -0.003885 | | 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.013821 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.017706 | | 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.004358 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.004333 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.010245 | | 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.003796 | | 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.005849 | | 4 6 1 6 | 2 1 3 1 | 8 82 | (-) 8115 | 0.003885 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.014359 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.017706 | | 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.003978 | | 3 6 5 1 | 2 1 2 3 | 47 15 | (-) 9708 | -0.003717 | | 7 2 1 5 | 1 2 3 2 | 15 47 | (-) 11852 | 0.003717 | | 4 1 6 6 | 3 4 1 1 | 55 56 | (-) 12504 | 0.003927 | | 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | 0.003748 | | 4 1 6 6 | 1 6 1 1 | 53 58 | (-) 12638 | 0.003927 | | 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.006775 | | 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.010130 | | 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.008229 | | 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004847 | | 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.007252 | | 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006524 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.005474 | | 8 5 1 1 | 1 9 2 3 | 4 37 | (+) 14885 | 0.003600 | | 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.006288 | | 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | 0.004824 | | 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004414 | | 7 5 2 1 | 1 9 1 2 | 10 23 | (-) 14289 | 0.003795 | | 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.006575 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.005474 | | 6 5 3 1 | 4 7 1 2 | 20 21 | (+) 14213 | 0.003600 | | 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.006288 | | 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | 0.004824 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.004477 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.012717 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.014000 | | 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.004272 | | 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.007252 | | 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006524 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.004477 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.012717 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.014000 | | 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.006575 | | 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004414 | | 3 5 6 1 | 1 10 1 3 | 30 38 | (-) 14954 | 0.003795 | | 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.010130 | | 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.008229 | | 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.004272 | | 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.006775 | | 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004847 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.005248 | | 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | -0.003816 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.005248 | | 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | -0.003816 | | 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | 0.004161 | | 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | 0.004161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199188 Printed all double excitations greater than 0.003600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0459 % Double Excitation Contribution (+/-): 0.2151 % / 0.7390 % ||T1||/||T2|| : 10.1889 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 | | -0.695783 | | 7 6 | 1 1 | 30 | | 0.695783 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.021581 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.021581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.1398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5289 % Double Excitation Contribution (+/-): 0.3813 % / 1.0898 % ||T1||/||T2|| : 8.1838 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 | | 0.689863 | | 3 2 | 1 1 | 10 | | 0.689863 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | 0.028123 | | 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | 0.028122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198523 Printed all double excitations greater than 0.024258 ******************************************************************************* -------------------------- 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 0.8117549548 22.0889759606 2 0.8592429271 23.3811894197 3 1.0782077105 29.3395242685 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.119700224447342 @@ 5 2 -198.072212252166338 @@ 5 3 -197.853247468796127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0977 % Double Excitation Contribution : 2.9023 % ||T1||/||T2|| : 5.7840 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 | | 0.695044 | | 3 7 | 1 1 | 90 | | -0.695044 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.053334 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.042231 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.053334 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.042231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197076 Printed all double excitations greater than 0.034072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8580 % Double Excitation Contribution : 3.1420 % ||T1||/||T2|| : 5.5522 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 | | 0.686953 | | 3 7 | 1 1 | 90 | | 0.686953 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.052439 | | 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.037155 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.039421 | | 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.037155 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.052439 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.039421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196833 Printed all double excitations greater than 0.035451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6836 % Double Excitation Contribution : 3.3164 % ||T1||/||T2|| : 5.3994 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 | | 0.959467 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.071067 | | 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.048644 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.047360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.196656 Printed all double excitations greater than 0.036422 ******************************************************************************* -------------------------- 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 0.7602652039 20.6878685650 2 0.7924653628 21.5640794611 3 1.0188243843 27.7236217646 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.171189975384465 @@ 5 2 -198.138989816462299 @@ 5 3 -197.912630794957920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2517 % Double Excitation Contribution (+/-): 0.2518 % / 0.4965 % ||T1||/||T2|| : 11.5168 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 | | 0.694634 | | 3 7 | 1 1 | 90 | | 0.694634 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.018721 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.018721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1409 % Double Excitation Contribution (+/-): 0.2206 % / 0.6385 % ||T1||/||T2|| : 10.7425 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 | | -0.700872 | | 3 7 | 1 1 | 90 | | 0.700872 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.019468 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.019316 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.019468 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.019316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1076 % Double Excitation Contribution (+/-): 0.2471 % / 0.6453 % ||T1||/||T2|| : 10.5384 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 | | 0.934761 | | 5 1 | 2 3 | 30 | | -0.301711 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.022814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.018893 ******************************************************************************* -------------------------- 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 0.7093742008 19.3030539276 2 0.8834423732 24.0396898443 3 1.1050478239 30.0698809078 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.222080978454898 @@ 6 2 -198.048012806100701 @@ 6 3 -197.826407355345452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8788 % Double Excitation Contribution : 3.1212 % ||T1||/||T2|| : 5.5712 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 | | 0.974125 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.041511 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.044048 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.043224 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.036149 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.061006 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.043942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196854 Printed all double excitations greater than 0.035334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6244 % Double Excitation Contribution : 3.3756 % ||T1||/||T2|| : 5.3502 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 | | 0.964479 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.039470 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.064253 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.048454 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.041924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.196595 Printed all double excitations greater than 0.036745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1919 % Double Excitation Contribution : 4.8081 % ||T1||/||T2|| : 4.4495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.923920 | | 5 2 | 2 1 | 23 | | -0.260888 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.074720 | | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.048270 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.074070 | | 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.047558 | | 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.047825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.195133 Printed all double excitations greater than 0.043855 ******************************************************************************* -------------------------- 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 0.6906488401 18.7935109418 2 0.8735497832 23.7704987776 3 1.0653116279 28.9886040107 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.240806339204056 @@ 6 2 -198.057905396077189 @@ 6 3 -197.866143551371778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0737 % Double Excitation Contribution (+/-): 0.2543 % / 0.6719 % ||T1||/||T2|| : 10.3422 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 | | 0.987335 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.020841 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.023071 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.026696 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.022709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0105 % Double Excitation Contribution (+/-): 0.2410 % / 0.7485 % ||T1||/||T2|| : 10.0030 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 | | 0.976956 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.019898 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.029151 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.024858 | | 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.021744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199008 Printed all double excitations greater than 0.019895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5796 % Double Excitation Contribution (+/-): 0.3357 % / 1.0848 % ||T1||/||T2|| : 8.3307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.902306 | | 5 2 | 2 1 | 23 | | -0.351533 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.026538 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.037820 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.024178 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.034801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.023836 ******************************************************************************* -------------------------- 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 0.7093742008 19.3030539276 2 0.8834423732 24.0396898443 3 1.1050478239 30.0698809078 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.222080978454898 @@ 7 2 -198.048012806100729 @@ 7 3 -197.826407355345452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8788 % Double Excitation Contribution : 3.1212 % ||T1||/||T2|| : 5.5712 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 | | 0.974125 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.041511 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.044048 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.043942 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.061006 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.036149 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.043224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196854 Printed all double excitations greater than 0.035334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6244 % Double Excitation Contribution : 3.3756 % ||T1||/||T2|| : 5.3502 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 | | 0.964479 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.039470 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.048454 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.064253 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.041924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.196595 Printed all double excitations greater than 0.036745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1919 % Double Excitation Contribution : 4.8081 % ||T1||/||T2|| : 4.4495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.923920 | | 5 3 | 2 1 | 26 | | -0.260888 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.074720 | | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.048270 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.074070 | | 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.047558 | | 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.047825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.195133 Printed all double excitations greater than 0.043855 ******************************************************************************* -------------------------- 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 0.6906488401 18.7935109418 2 0.8735497832 23.7704987776 3 1.0653116279 28.9886040107 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.240806339204084 @@ 7 2 -198.057905396077189 @@ 7 3 -197.866143551371806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0737 % Double Excitation Contribution (+/-): 0.2543 % / 0.6719 % ||T1||/||T2|| : 10.3422 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 | | 0.987335 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.020841 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.022709 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.026696 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.023071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0105 % Double Excitation Contribution (+/-): 0.2410 % / 0.7485 % ||T1||/||T2|| : 10.0030 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 | | 0.976956 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.019898 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.024858 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.029151 | | 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.021744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199008 Printed all double excitations greater than 0.019895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5796 % Double Excitation Contribution (+/-): 0.3357 % / 1.0848 % ||T1||/||T2|| : 8.3307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.902306 | | 5 3 | 2 1 | 26 | | -0.351533 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.026538 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.037820 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.024178 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.034801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.023836 ******************************************************************************* -------------------------- 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 0.8117549801 22.0889766482 2 0.8137953578 22.1444981506 3 1.5075052689 41.0213050719 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.119700199178340 @@ 8 2 -198.117659821446807 @@ 8 3 -197.423949910345556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0976 % Double Excitation Contribution : 2.9024 % ||T1||/||T2|| : 5.7840 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 | | 0.695044 | | 3 6 | 1 1 | 30 | | 0.695044 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.039320 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.039320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197076 Printed all double excitations greater than 0.034073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2375 % Double Excitation Contribution : 2.7625 % ||T1||/||T2|| : 5.9328 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 | | -0.695315 | | 3 6 | 1 1 | 30 | | 0.695316 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.038696 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.038696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197218 Printed all double excitations greater than 0.033242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.0213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1994 % Double Excitation Contribution : 4.8006 % ||T1||/||T2|| : 4.4531 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 | | 0.688447 | | 7 2 | 1 1 | 10 | | 0.688360 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 5 3 1 | 29 14 | 1277 | -0.052756 | | 5 3 1 2 | 8 5 3 1 | 36 14 | 1284 | -0.052763 | | 5 6 1 7 | 4 2 1 1 | 4 38 | 3556 | -0.051557 | | 5 6 1 7 | 10 5 2 1 | 24 41 | 3864 | -0.051564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195140 Printed all double excitations greater than 0.043821 ******************************************************************************* -------------------------- 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 0.7924659697 21.5640959752 2 0.8150994018 22.1799829924 3 1.4945401749 40.6685069154 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.138989209576920 @@ 8 2 -198.116355777465571 @@ 8 3 -197.436915004430460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1409 % Double Excitation Contribution (+/-): 0.2206 % / 0.6384 % ||T1||/||T2|| : 10.7426 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 | | 0.700872 | | 3 6 | 1 1 | 30 | | 0.700872 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.018805 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.018805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0599 % Double Excitation Contribution (+/-): 0.2426 % / 0.6974 % ||T1||/||T2|| : 10.2652 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 | | -0.701792 | | 3 6 | 1 1 | 30 | | 0.701794 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.005988 | | 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | -0.005197 | | 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | 0.005197 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | 0.005987 | | 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 | -0.014978 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | 0.014978 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.005588 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005361 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | -0.005588 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.005361 | | 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004412 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | 0.004412 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.004599 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.004599 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.005914 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | 0.008149 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008149 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | 0.005913 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007065 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | 0.007065 | | 5 6 1 7 | 1 2 1 1 | 1 38 | (-) 3553 | 0.004001 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.013244 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | -0.004843 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008673 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | -0.007011 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | -0.007027 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | 0.011242 | | 5 6 1 7 | 14 5 1 1 | 14 41 | (-) 3854 | -0.004001 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007011 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007027 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | -0.007263 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | -0.008673 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | 0.004548 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.005057 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.011242 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005148 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.005057 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | 0.006875 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.006875 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | 0.005148 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.005015 | | 6 4 1 2 | 1 2 2 1 | 8 23 | (+) 5632 | -0.004002 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.013619 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | 0.005900 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | 0.005383 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | -0.006100 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005383 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | 0.004960 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | -0.005803 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | -0.006007 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | 0.005063 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004960 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005472 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.005599 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.005472 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.005253 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | -0.010471 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.009239 | | 5 5 2 7 | 4 1 1 1 | 25 55 | (+) 7825 | -0.003897 | | 5 5 2 7 | 4 12 1 1 | 25 66 | (+) 8573 | -0.003897 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.005015 | | 7 1 1 2 | 1 5 2 1 | 8 26 | (+) 10460 | 0.004002 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | -0.013619 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005900 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006100 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005383 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005383 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.005803 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.006007 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | -0.005063 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004960 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.004960 | | 8 5 2 6 | 1 2 1 1 | 22 53 | (+) 12310 | 0.003897 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | -0.005599 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005472 | | 8 5 2 6 | 1 7 1 1 | 22 58 | (+) 12650 | -0.003897 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | -0.005472 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.009239 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007263 | | 8 5 1 5 | 2 13 1 1 | 2 66 | (-) 16173 | 0.003945 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011485 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.013244 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.016075 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004843 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | 0.004392 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | -0.010321 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.005897 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.006946 | | 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | 0.004548 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.004961 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | -0.011485 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.008186 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005237 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | -0.015852 | | 4 5 5 5 | 3 14 2 2 | 29 81 | (-) 16845 | -0.003945 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.004392 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010321 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.005896 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.006946 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.005581 | | 3 5 6 5 | 2 13 1 1 | 31 66 | (-) 16202 | -0.004001 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015852 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.019111 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | -0.004961 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | -0.008186 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | -0.005581 | | 8 6 1 6 | 2 1 3 1 | 8 82 | (-) 16867 | -0.004001 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.016075 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.019111 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | -0.005237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.003878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4482 % Double Excitation Contribution (+/-): 0.3707 % / 1.1812 % ||T1||/||T2|| : 7.9650 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 | | 0.699107 | | 7 2 | 1 1 | 10 | | 0.698952 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.027198 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.027209 | | 5 6 1 7 | 4 2 1 1 | 4 38 | (-) 3556 | -0.026542 | | 5 6 1 7 | 10 5 2 1 | 24 41 | (-) 3864 | -0.026549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024914 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 : -198.9314551792922430 Iter. 1: Coupled cluster CC3 energy : -198.9423433485902706 Iter. 2: Coupled cluster CC3 energy : -198.9421313918245744 Iter. 3: Coupled cluster CC3 energy : -198.9422669322530624 Iter. 4: Coupled cluster CC3 energy : -198.9422854834178906 Iter. 5: Coupled cluster CC3 energy : -198.9422812316387024 Iter. 6: Coupled cluster CC3 energy : -198.9422814533842541 Iter. 7: Coupled cluster CC3 energy : -198.9422814804875088 Iter. 8: Coupled cluster CC3 energy : -198.9422814547131395 Iter. 9: Coupled cluster CC3 energy : -198.9422814543381435 CC3 energy converged to within 0.10D-07 is -198.942281454338 Final 2-norm of the CC vector function: 9.99850232D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.4102714617 Total RSTAR energy: -198.9314551793 Total CC3 energy: -198.9422814543 +--------------------------------------------+ ! 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= 1.208124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0167858997 27.6681517767 2 1.1073757458 30.1332268839 3 1.2080396611 32.8724313593 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.925495554611302 @@ 1 2 -197.834905708532773 @@ 1 3 -197.734241793228023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7002 % Double Excitation Contribution : 3.2998 % ||T1||/||T2|| : 5.4134 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 | | 0.688826 | | 7 7 | 1 1 | 89 | | -0.688826 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.039289 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.039289 | | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.049117 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.049117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196672 Printed all double excitations greater than 0.036331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.1332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3327 % Double Excitation Contribution : 4.6673 % ||T1||/||T2|| : 4.5195 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 | | -0.250407 | | 6 6 | 1 1 | 82 | | 0.638176 | | 7 7 | 1 1 | 89 | | 0.638176 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.047127 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.068445 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.047127 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.048547 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.048547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.195277 Printed all double excitations greater than 0.043208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0454 % Double Excitation Contribution : 3.9546 % ||T1||/||T2|| : 4.9282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.925798 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.042372 | | 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.050949 | | 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.050949 | | 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | -0.056452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9313 Printed all single excitations greater than 0.196005 Printed all double excitations greater than 0.039773 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= 1.208040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.016786 27.668148 2 1.107376 30.133222 3 1.208040 32.872427 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.734241947337125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7002 % Double Excitation Contribution : 3.2998 % ||T1||/||T2|| : 5.4134 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 | | 0.688826 | | 7 7 | 1 1 | 89 | | -0.688826 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.039289 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.039289 | | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.049117 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.049117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196672 Printed all double excitations greater than 0.036331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.1332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3327 % Double Excitation Contribution : 4.6673 % ||T1||/||T2|| : 4.5195 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 | | -0.250407 | | 6 6 | 1 1 | 82 | | 0.638176 | | 7 7 | 1 1 | 89 | | 0.638176 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.047127 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.068445 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.047127 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.048547 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.048547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.195277 Printed all double excitations greater than 0.043208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0454 % Double Excitation Contribution : 3.9546 % ||T1||/||T2|| : 4.9282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.925798 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.042372 | | 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.050949 | | 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.050949 | | 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | -0.056452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9313 Printed all single excitations greater than 0.196005 Printed all double excitations greater than 0.039773 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= 1.107376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.016695 27.665674 2 1.107267 30.130273 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= 1.107267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.016695 27.665669 2 1.107267 30.130267 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.835014486165619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7167 % Double Excitation Contribution : 3.2833 % ||T1||/||T2|| : 5.4274 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 | | 0.688885 | | 7 7 | 1 1 | 89 | | -0.688885 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.039207 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.039207 | | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.048940 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.048940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196689 Printed all double excitations greater than 0.036240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.1303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3719 % Double Excitation Contribution : 4.6281 % ||T1||/||T2|| : 4.5395 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 | | -0.250342 | | 6 6 | 1 1 | 82 | | 0.638374 | | 7 7 | 1 1 | 89 | | 0.638374 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.046932 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.068107 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.046932 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.048002 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.048002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.195317 Printed all double excitations greater than 0.043026 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.016695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.016618 27.663579 Converged root to diff. 0.000077 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.925663588397896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7309 % Double Excitation Contribution : 3.2691 % ||T1||/||T2|| : 5.4396 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 | | 0.688939 | | 7 7 | 1 1 | 89 | | -0.688939 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.039134 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.039134 | | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.048794 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.048794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196704 Printed all double excitations greater than 0.036162 -------------------------- 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= 1.149083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9496154243 25.8403501613 2 0.9908558637 26.9625596036 3 1.1500904435 31.2955529335 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.992666030077118 @@ 1 2 -197.951425590648029 @@ 1 3 -197.792191010867668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2461 % Double Excitation Contribution (+/-): 0.3614 % / 0.3924 % ||T1||/||T2|| : 11.4740 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 | | 0.662479 | | 7 7 | 1 1 | 89 | | 0.662479 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.029317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0333 % Double Excitation Contribution (+/-): 0.2396 % / 0.7272 % ||T1||/||T2|| : 10.1213 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 | | -0.689744 | | 7 7 | 1 1 | 89 | | 0.689744 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.037188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199031 Printed all double excitations greater than 0.019665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7955 % Double Excitation Contribution (+/-): 0.3257 % / 0.8788 % ||T1||/||T2|| : 9.0568 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 | | 0.954791 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.026022 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.026022 | | 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.033923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021950 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= 1.150090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.949617 25.840406 2 0.990858 26.962619 3 1.150093 31.295619 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.792188569985598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2461 % Double Excitation Contribution (+/-): 0.3614 % / 0.3924 % ||T1||/||T2|| : 11.4740 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 | | 0.662479 | | 7 7 | 1 1 | 89 | | 0.662479 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.029317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0333 % Double Excitation Contribution (+/-): 0.2396 % / 0.7272 % ||T1||/||T2|| : 10.1213 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 | | -0.689744 | | 7 7 | 1 1 | 89 | | 0.689744 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.037188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199031 Printed all double excitations greater than 0.019665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7955 % Double Excitation Contribution (+/-): 0.3257 % / 0.8788 % ||T1||/||T2|| : 9.0568 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 | | 0.954791 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.026022 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.026022 | | 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.033923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021950 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.990858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.949423 25.835118 2 0.990686 26.957927 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.990686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.949423 25.835109 2 0.990685 26.957918 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 -197.951596183724831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2505 % Double Excitation Contribution (+/-): 0.3588 % / 0.3907 % ||T1||/||T2|| : 11.5075 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 | | 0.662510 | | 7 7 | 1 1 | 89 | | 0.662510 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.029135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0391 % Double Excitation Contribution (+/-): 0.2382 % / 0.7227 % ||T1||/||T2|| : 10.1524 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 | | -0.689779 | | 7 7 | 1 1 | 89 | | 0.689779 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.036974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019605 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.949423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.949380 25.833943 Converged root to diff. 0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.992901495738352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2515 % Double Excitation Contribution (+/-): 0.3582 % / 0.3903 % ||T1||/||T2|| : 11.5155 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 | | 0.662517 | | 7 7 | 1 1 | 89 | | 0.662517 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.029096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017303 ******************************************************************************* -------------------------- 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= 1.208703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6210152681 16.8986850600 2 0.9406912149 25.5975100717 3 1.2082209846 32.8773654233 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.321266186257674 @@ 2 2 -198.001590239432943 @@ 2 3 -197.734060469707401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4870 % Double Excitation Contribution : 3.5130 % ||T1||/||T2|| : 5.2408 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 | | 0.950322 | | 5 6 | 2 1 | 53 | | -0.220814 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.052464 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.056440 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.046814 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.044690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196456 Printed all double excitations greater than 0.037486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1995 % Double Excitation Contribution : 3.8005 % ||T1||/||T2|| : 5.0312 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 | | 0.215068 | | 5 6 | 2 1 | 53 | | 0.939525 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.067382 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.052693 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.045442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.196163 Printed all double excitations greater than 0.038990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7237 % Double Excitation Contribution : 6.2763 % ||T1||/||T2|| : 3.8643 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 | | 0.956218 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.064924 | | 6 1 5 1 | 7 5 1 3 | 44 31 | 2084 | -0.051868 | | 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.059065 | | 5 1 2 5 | 9 6 1 2 | 30 75 | 14446 | -0.051482 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.084900 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.066147 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.087179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.193622 Printed all double excitations greater than 0.050105 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= 1.208221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.621014 16.898662 2 0.940691 25.597509 3 1.208220 32.877347 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 -197.734061160101305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4870 % Double Excitation Contribution : 3.5130 % ||T1||/||T2|| : 5.2407 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 | | 0.950322 | | 5 6 | 2 1 | 53 | | -0.220813 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.052464 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.056440 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.046814 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.044690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196456 Printed all double excitations greater than 0.037486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1995 % Double Excitation Contribution : 3.8005 % ||T1||/||T2|| : 5.0312 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 | | 0.215065 | | 5 6 | 2 1 | 53 | | 0.939526 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.067382 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.052693 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.045442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.196163 Printed all double excitations greater than 0.038990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7237 % Double Excitation Contribution : 6.2763 % ||T1||/||T2|| : 3.8643 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 | | 0.956218 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.064924 | | 6 1 5 1 | 7 5 1 3 | 44 31 | 2084 | -0.051868 | | 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.059065 | | 5 1 2 5 | 9 6 1 2 | 30 75 | 14446 | -0.051482 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.084900 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.066147 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.087179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.193622 Printed all double excitations greater than 0.050105 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= 0.940691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620707 16.890292 2 0.940788 25.600132 Converged root to diff. -0.000096 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.001493897353384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5310 % Double Excitation Contribution : 3.4690 % ||T1||/||T2|| : 5.2751 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 | | 0.950723 | | 5 6 | 2 1 | 53 | | -0.220174 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.052065 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.055722 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.046072 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.044542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196500 Printed all double excitations greater than 0.037251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2514 % Double Excitation Contribution : 3.7486 % ||T1||/||T2|| : 5.0672 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 | | 0.214040 | | 5 6 | 2 1 | 53 | | 0.940036 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.066259 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.051650 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.045339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.196216 Printed all double excitations greater than 0.038723 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.620707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620424 16.882602 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.620424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620424 16.882593 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.321857563176138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5755 % Double Excitation Contribution : 3.4245 % ||T1||/||T2|| : 5.3105 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 | | 0.951118 | | 5 6 | 2 1 | 53 | | -0.219571 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.051650 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.054999 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.045328 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.044382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.196546 Printed all double excitations greater than 0.037011 ******************************************************************************* -------------------------- 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= 1.171700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5750474019 15.6478357909 2 0.8968627329 24.4048764094 3 1.1713936382 31.8752423510 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.367234052481791 @@ 2 2 -198.045418721406378 @@ 2 3 -197.770887816109166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9374 % Double Excitation Contribution (+/-): 0.2807 % / 0.7819 % ||T1||/||T2|| : 9.6491 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 | | 0.934419 | | 5 6 | 2 1 | 53 | | -0.306730 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.029641 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.020944 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.022873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7691 % Double Excitation Contribution (+/-): 0.2981 % / 0.9328 % ||T1||/||T2|| : 8.9578 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 | | 0.302471 | | 5 6 | 2 1 | 53 | | 0.924940 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.023877 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.022559 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.029449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0061 % Double Excitation Contribution (+/-): 0.4952 % / 1.4987 % ||T1||/||T2|| : 7.0110 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 | | 0.937191 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | 0.031662 | | 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.031847 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.050692 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.034108 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.042416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.197996 Printed all double excitations greater than 0.028241 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= 1.171394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575047 15.647815 2 0.896862 24.404865 3 1.171393 31.875217 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 -197.770888749283074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9374 % Double Excitation Contribution (+/-): 0.2807 % / 0.7819 % ||T1||/||T2|| : 9.6491 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 | | 0.934419 | | 5 6 | 2 1 | 53 | | -0.306728 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.029641 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.020944 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.022873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7691 % Double Excitation Contribution (+/-): 0.2981 % / 0.9328 % ||T1||/||T2|| : 8.9578 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 | | 0.302468 | | 5 6 | 2 1 | 53 | | 0.924941 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.023877 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.022559 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.029449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0061 % Double Excitation Contribution (+/-): 0.4952 % / 1.4987 % ||T1||/||T2|| : 7.0110 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 | | 0.937191 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | 0.031662 | | 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.031847 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.050692 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.034108 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.042415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.197996 Printed all double excitations greater than 0.028241 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= 0.896862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574770 15.640298 2 0.896888 24.405556 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.045393738291125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9503 % Double Excitation Contribution (+/-): 0.2772 % / 0.7725 % ||T1||/||T2|| : 9.7091 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 | | 0.934787 | | 5 6 | 2 1 | 53 | | -0.305913 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.029278 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.020634 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.022792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7871 % Double Excitation Contribution (+/-): 0.2934 % / 0.9195 % ||T1||/||T2|| : 9.0249 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 | | 0.301237 | | 5 6 | 2 1 | 53 | | 0.925449 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.023397 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.022057 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.028891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.022026 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.574770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574526 15.633647 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.574526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574526 15.633635 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.367755920953357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9633 % Double Excitation Contribution (+/-): 0.2737 % / 0.7630 % ||T1||/||T2|| : 9.7703 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 | | 0.935141 | | 5 6 | 2 1 | 53 | | -0.305132 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.028907 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.022708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020364 ******************************************************************************* -------------------------- 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= 1.208703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6210152681 16.8986850600 2 0.9406912149 25.5975100717 3 1.2082209846 32.8773654233 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.321266186257674 @@ 3 2 -198.001590239432943 @@ 3 3 -197.734060469707430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4870 % Double Excitation Contribution : 3.5130 % ||T1||/||T2|| : 5.2408 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 | | 0.950322 | | 5 7 | 2 1 | 56 | | -0.220814 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.052464 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.046814 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.056440 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.044690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196456 Printed all double excitations greater than 0.037486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1995 % Double Excitation Contribution : 3.8005 % ||T1||/||T2|| : 5.0312 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 | | 0.215068 | | 5 7 | 2 1 | 56 | | 0.939525 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.052693 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.067382 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.045442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.196163 Printed all double excitations greater than 0.038990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7237 % Double Excitation Contribution : 6.2763 % ||T1||/||T2|| : 3.8643 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 | | 0.956218 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.059065 | | 7 1 5 1 | 6 9 2 3 | 50 35 | 2362 | -0.051868 | | 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.064924 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.087179 | | 3 1 5 5 | 1 10 2 2 | 46 79 | 14734 | -0.051482 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.066147 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.084900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.193622 Printed all double excitations greater than 0.050105 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= 1.208221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.621014 16.898662 2 0.940691 25.597509 3 1.208220 32.877347 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 -197.734061160101305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4870 % Double Excitation Contribution : 3.5130 % ||T1||/||T2|| : 5.2407 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 | | 0.950322 | | 5 7 | 2 1 | 56 | | -0.220813 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.052464 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.046814 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.056440 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.044690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196456 Printed all double excitations greater than 0.037486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1995 % Double Excitation Contribution : 3.8005 % ||T1||/||T2|| : 5.0312 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 | | 0.215065 | | 5 7 | 2 1 | 56 | | 0.939526 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.052693 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.067382 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.045442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.196163 Printed all double excitations greater than 0.038990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7237 % Double Excitation Contribution : 6.2763 % ||T1||/||T2|| : 3.8643 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 | | 0.956218 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.059065 | | 7 1 5 1 | 6 9 2 3 | 50 35 | 2362 | -0.051868 | | 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.064924 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.087179 | | 3 1 5 5 | 1 10 2 2 | 46 79 | 14734 | -0.051482 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.066147 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.084900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.193622 Printed all double excitations greater than 0.050105 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= 0.940691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620707 16.890292 2 0.940788 25.600132 Converged root to diff. -0.000096 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.001493897353384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5310 % Double Excitation Contribution : 3.4690 % ||T1||/||T2|| : 5.2751 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 | | 0.950723 | | 5 7 | 2 1 | 56 | | -0.220174 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.052065 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.046072 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.055722 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.044542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196500 Printed all double excitations greater than 0.037251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2514 % Double Excitation Contribution : 3.7486 % ||T1||/||T2|| : 5.0672 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 | | 0.214040 | | 5 7 | 2 1 | 56 | | 0.940036 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.051650 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.066259 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.045339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.196216 Printed all double excitations greater than 0.038723 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.620707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620424 16.882602 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.620424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620424 16.882593 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.321857563176138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5755 % Double Excitation Contribution : 3.4245 % ||T1||/||T2|| : 5.3105 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 | | 0.951118 | | 5 7 | 2 1 | 56 | | -0.219571 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.051650 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.045328 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.054999 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.044382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.196546 Printed all double excitations greater than 0.037011 ******************************************************************************* -------------------------- 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= 1.171700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5750474019 15.6478357909 2 0.8968627329 24.4048764094 3 1.1713936382 31.8752423510 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.367234052481791 @@ 3 2 -198.045418721406378 @@ 3 3 -197.770887816109166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9374 % Double Excitation Contribution (+/-): 0.2807 % / 0.7819 % ||T1||/||T2|| : 9.6491 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 | | 0.934419 | | 5 7 | 2 1 | 56 | | -0.306730 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.020944 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.029641 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.022873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7691 % Double Excitation Contribution (+/-): 0.2981 % / 0.9328 % ||T1||/||T2|| : 8.9578 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 | | 0.302471 | | 5 7 | 2 1 | 56 | | 0.924940 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.029449 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.023877 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.022559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0061 % Double Excitation Contribution (+/-): 0.4952 % / 1.4987 % ||T1||/||T2|| : 7.0110 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 | | 0.937191 | +-----------------------------------------------------------------------------+ | 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | 0.031662 | | 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.031847 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.042416 | | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.034108 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.050692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.197996 Printed all double excitations greater than 0.028241 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= 1.171394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575047 15.647815 2 0.896862 24.404865 3 1.171393 31.875217 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 -197.770888749283102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9374 % Double Excitation Contribution (+/-): 0.2807 % / 0.7819 % ||T1||/||T2|| : 9.6491 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 | | 0.934419 | | 5 7 | 2 1 | 56 | | -0.306728 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.020944 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.029641 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.022873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7691 % Double Excitation Contribution (+/-): 0.2981 % / 0.9328 % ||T1||/||T2|| : 8.9578 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 | | 0.302468 | | 5 7 | 2 1 | 56 | | 0.924941 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.029449 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.023877 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.022559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0061 % Double Excitation Contribution (+/-): 0.4952 % / 1.4987 % ||T1||/||T2|| : 7.0110 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 | | 0.937191 | +-----------------------------------------------------------------------------+ | 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | 0.031662 | | 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.031847 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.042415 | | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.034108 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.050692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.197996 Printed all double excitations greater than 0.028241 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= 0.896862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574770 15.640298 2 0.896888 24.405556 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.045393738291125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9503 % Double Excitation Contribution (+/-): 0.2772 % / 0.7725 % ||T1||/||T2|| : 9.7091 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 | | 0.934787 | | 5 7 | 2 1 | 56 | | -0.305913 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.020634 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.029278 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.022792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7871 % Double Excitation Contribution (+/-): 0.2934 % / 0.9195 % ||T1||/||T2|| : 9.0249 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 | | 0.301237 | | 5 7 | 2 1 | 56 | | 0.925449 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.028891 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.023397 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.022057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.022026 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.574770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574526 15.633647 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.574526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574526 15.633635 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.367755920953357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9633 % Double Excitation Contribution (+/-): 0.2737 % / 0.7630 % ||T1||/||T2|| : 9.7703 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 | | 0.935141 | | 5 7 | 2 1 | 56 | | -0.305132 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.028907 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.022708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020364 ******************************************************************************* -------------------------- 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= 1.302454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0144871465 27.6055995208 2 1.0168801213 27.6707156762 3 1.2876802344 35.0395615989 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.927794307790009 @@ 4 2 -197.925401333037030 @@ 4 3 -197.654601219899149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6876 % Double Excitation Contribution : 3.3124 % ||T1||/||T2|| : 5.4027 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 | | -0.687123 | | 7 6 | 1 1 | 30 | | 0.687122 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.043926 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.043926 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.043926 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.043926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196660 Printed all double excitations greater than 0.036400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0953 % Double Excitation Contribution : 3.9047 % ||T1||/||T2|| : 4.9609 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 | | 0.686660 | | 7 6 | 1 1 | 30 | | 0.686660 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.046806 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.051465 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.046806 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.051465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196056 Printed all double excitations greater than 0.039520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1863 % Double Excitation Contribution : 95.8137 % ||T1||/||T2|| : 0.2090 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 | | 0.143492 | | 3 2 | 1 1 | 10 | | 0.143491 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.784984 | | 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.354442 | | 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.354442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.040921 Printed all double excitations greater than 0.195769 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= 1.287680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.014471 27.605165 2 1.016867 27.670346 3 1.288266 35.055493 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= 1.288266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.014472 27.605189 2 1.016867 27.670368 3 1.288243 35.054868 Converged root to diff. 0.000023 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.654038727586595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6896 % Double Excitation Contribution : 3.3104 % ||T1||/||T2|| : 5.4044 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 | | -0.687132 | | 7 6 | 1 1 | 30 | | 0.687132 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.043906 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.043906 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.043906 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.043906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196662 Printed all double excitations greater than 0.036389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0985 % Double Excitation Contribution : 3.9015 % ||T1||/||T2|| : 4.9630 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 | | 0.686672 | | 7 6 | 1 1 | 30 | | 0.686672 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.046783 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.051444 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.046783 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.051444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196060 Printed all double excitations greater than 0.039505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5254 % Double Excitation Contribution : 95.4746 % ||T1||/||T2|| : 0.2177 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 | | 0.149359 | | 3 2 | 1 1 | 10 | | 0.149359 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.783075 | | 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.354176 | | 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.354176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.042546 Printed all double excitations greater than 0.195422 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= 1.016867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.014179 27.597217 2 1.016617 27.663551 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= 1.016617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.014179 27.597208 2 1.016617 27.663543 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.925664929963261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7260 % Double Excitation Contribution : 3.2740 % ||T1||/||T2|| : 5.4354 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 | | -0.687278 | | 7 6 | 1 1 | 30 | | 0.687278 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.043467 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.043467 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.043467 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.043467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196699 Printed all double excitations greater than 0.036188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1550 % Double Excitation Contribution : 3.8450 % ||T1||/||T2|| : 5.0008 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 | | 0.686885 | | 7 6 | 1 1 | 30 | | 0.686885 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.046313 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.050996 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.046313 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.050996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196117 Printed all double excitations greater than 0.039217 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.014179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.014176 27.597121 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.928105899280126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7260 % Double Excitation Contribution : 3.2740 % ||T1||/||T2|| : 5.4354 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 | | -0.687278 | | 7 6 | 1 1 | 30 | | 0.687278 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.043467 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.043467 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.043467 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.043467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196699 Printed all double excitations greater than 0.036188 ******************************************************************************* -------------------------- 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= 1.291363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9910238268 26.9671301116 2 1.0142676823 27.5996275956 3 1.2400835170 33.7443890333 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.951257627561347 @@ 4 2 -197.928013772007489 @@ 4 3 -197.702197937345829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0274 % Double Excitation Contribution (+/-): 0.2409 % / 0.7317 % ||T1||/||T2|| : 10.0906 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 | | 0.689717 | | 7 6 | 1 1 | 30 | | 0.689717 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.020573 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.020573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7868 % Double Excitation Contribution (+/-): 0.2608 % / 0.9525 % ||T1||/||T2|| : 9.0236 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 | | -0.694750 | | 7 6 | 1 1 | 30 | | 0.694749 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.024578 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.024578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.022029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.7444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0508 % Double Excitation Contribution (+/-): 1.3874 % / 96.5619 % ||T1||/||T2|| : 0.1447 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 | | -0.072274 | | 3 2 | 1 1 | 10 | | 0.072274 | | 6 7 | 1 1 | 37 | | -0.069535 | | 7 6 | 1 1 | 30 | | 0.069535 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.797449 | | 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.353111 | | 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.353111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.028641 Printed all double excitations greater than 0.197939 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= 1.240084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.990964 26.965490 2 1.014216 27.598224 3 1.242325 33.805376 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= 1.242325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.990969 26.965630 2 1.014221 27.598364 3 1.242229 33.802763 Converged root to diff. 0.000096 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.700052726005509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0294 % Double Excitation Contribution (+/-): 0.2404 % / 0.7302 % ||T1||/||T2|| : 10.1011 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 | | 0.689731 | | 7 6 | 1 1 | 30 | | 0.689731 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.020537 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.020537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199027 Printed all double excitations greater than 0.019704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7906 % Double Excitation Contribution (+/-): 0.2602 % / 0.9492 % ||T1||/||T2|| : 9.0381 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 | | -0.694763 | | 7 6 | 1 1 | 30 | | 0.694763 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.024541 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.024541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.021994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.8028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0990 % Double Excitation Contribution (+/-): 1.3901 % / 96.5110 % ||T1||/||T2|| : 0.1464 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 | | -0.074450 | | 3 2 | 1 1 | 10 | | 0.074450 | | 6 7 | 1 1 | 37 | | -0.068956 | | 7 6 | 1 1 | 30 | | 0.068956 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.795954 | | 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.354265 | | 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.354265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.028976 Printed all double excitations greater than 0.197890 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= 1.014221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.990710 26.958587 2 1.013995 27.592204 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= 1.013995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.990709 26.958574 2 1.013994 27.592191 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.928287050868875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0383 % Double Excitation Contribution (+/-): 0.2384 % / 0.7233 % ||T1||/||T2|| : 10.1481 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 | | 0.689776 | | 7 6 | 1 1 | 30 | | 0.689776 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.020351 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.020351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8072 % Double Excitation Contribution (+/-): 0.2578 % / 0.9350 % ||T1||/||T2|| : 9.1013 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 | | -0.694831 | | 7 6 | 1 1 | 30 | | 0.694831 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.024349 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.024349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021843 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.990709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.990688 26.957994 Converged root to diff. 0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.951593376861865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0391 % Double Excitation Contribution (+/-): 0.2382 % / 0.7227 % ||T1||/||T2|| : 10.1524 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 | | 0.689780 | | 7 6 | 1 1 | 30 | | 0.689780 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.020338 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.020338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019605 ******************************************************************************* -------------------------- 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= 1.078208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8136365363 22.1401763974 2 0.8612178574 23.4349300069 3 1.0790051591 29.3612239487 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.128644918006444 @@ 5 2 -198.081063596910411 @@ 5 3 -197.863276295242770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5178 % Double Excitation Contribution : 3.4822 % ||T1||/||T2|| : 5.2647 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 | | 0.692906 | | 3 7 | 1 1 | 90 | | -0.692906 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059368 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.047012 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.059368 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.047012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196487 Printed all double excitations greater than 0.037321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1737 % Double Excitation Contribution : 3.8263 % ||T1||/||T2|| : 5.0134 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 | | 0.684600 | | 3 7 | 1 1 | 90 | | 0.684600 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059132 | | 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.043089 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.044392 | | 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.043089 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.059132 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.044392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196136 Printed all double excitations greater than 0.039122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9223 % Double Excitation Contribution : 4.0777 % ||T1||/||T2|| : 4.8501 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 | | 0.955680 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.077718 | | 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.043462 | | 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.043462 | | 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.054304 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.053407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195880 Printed all double excitations greater than 0.040387 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= 1.079005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813638 22.140210 2 0.861219 23.434974 3 1.079006 29.361257 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 -197.863275070471389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5178 % Double Excitation Contribution : 3.4822 % ||T1||/||T2|| : 5.2647 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 | | 0.692906 | | 3 7 | 1 1 | 90 | | -0.692906 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059368 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.047012 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.059368 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.047012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196487 Printed all double excitations greater than 0.037321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1737 % Double Excitation Contribution : 3.8263 % ||T1||/||T2|| : 5.0134 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 | | 0.684600 | | 3 7 | 1 1 | 90 | | 0.684600 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059132 | | 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.043089 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.044392 | | 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.043089 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.059132 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.044392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196136 Printed all double excitations greater than 0.039122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9223 % Double Excitation Contribution : 4.0777 % ||T1||/||T2|| : 4.8501 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 | | 0.955680 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.077718 | | 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.043462 | | 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.043462 | | 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.054304 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.053407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195880 Printed all double excitations greater than 0.040387 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= 0.861219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813411 22.134052 2 0.860909 23.426526 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= 0.860909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813411 22.134040 2 0.860908 23.426511 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.081373001994137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5490 % Double Excitation Contribution : 3.4510 % ||T1||/||T2|| : 5.2893 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 | | 0.693020 | | 3 7 | 1 1 | 90 | | -0.693020 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059029 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.046732 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.059029 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.046732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196519 Printed all double excitations greater than 0.037154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2116 % Double Excitation Contribution : 3.7884 % ||T1||/||T2|| : 5.0395 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 | | 0.684752 | | 3 7 | 1 1 | 90 | | 0.684752 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.058751 | | 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.042728 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.044087 | | 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.042728 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.058751 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.044087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196175 Printed all double excitations greater than 0.038928 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.813411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813366 22.132818 Converged root to diff. 0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.128915351470880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5554 % Double Excitation Contribution : 3.4446 % ||T1||/||T2|| : 5.2945 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 | | 0.693044 | | 3 7 | 1 1 | 90 | | -0.693044 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.058958 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.046677 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.058958 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.046677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196525 Printed all double excitations greater than 0.037119 ******************************************************************************* -------------------------- 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= 1.018824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7631213299 20.7655877073 2 0.7946921136 21.6246724323 3 1.0201438687 27.7595267605 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.179160124417734 @@ 5 2 -198.147589340720288 @@ 5 3 -197.922137585643952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1003 % Double Excitation Contribution (+/-): 0.3032 % / 0.5965 % ||T1||/||T2|| : 10.4952 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 | | 0.694105 | | 3 7 | 1 1 | 90 | | 0.694105 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.021790 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.021790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.018970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9631 % Double Excitation Contribution (+/-): 0.2671 % / 0.7699 % ||T1||/||T2|| : 9.7693 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 | | -0.700176 | | 3 7 | 1 1 | 90 | | 0.700176 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.022145 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.022590 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.022145 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9214 % Double Excitation Contribution (+/-): 0.3032 % / 0.7754 % ||T1||/||T2|| : 9.5766 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 | | 0.932948 | | 5 1 | 2 3 | 30 | | -0.304028 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.024736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020771 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= 1.020144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.763124 20.765672 2 0.794695 21.624758 3 1.020146 27.759593 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.922135145066960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1003 % Double Excitation Contribution (+/-): 0.3032 % / 0.5965 % ||T1||/||T2|| : 10.4952 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 | | 0.694105 | | 3 7 | 1 1 | 90 | | 0.694105 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.021790 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.021790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.018970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9631 % Double Excitation Contribution (+/-): 0.2671 % / 0.7699 % ||T1||/||T2|| : 9.7693 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 | | -0.700176 | | 3 7 | 1 1 | 90 | | 0.700176 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.022145 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.022590 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.022145 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9214 % Double Excitation Contribution (+/-): 0.3032 % / 0.7754 % ||T1||/||T2|| : 9.5766 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 | | 0.932948 | | 5 1 | 2 3 | 30 | | -0.304028 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.024736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020771 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= 0.794695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.762844 20.758048 2 0.794444 21.617913 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= 0.794444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.762844 20.758034 2 0.794443 21.617898 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.147838289002266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1085 % Double Excitation Contribution (+/-): 0.3004 % / 0.5911 % ||T1||/||T2|| : 10.5439 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 | | 0.694136 | | 3 7 | 1 1 | 90 | | 0.694136 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.021602 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.021602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199107 Printed all double excitations greater than 0.018884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9727 % Double Excitation Contribution (+/-): 0.2646 % / 0.7627 % ||T1||/||T2|| : 9.8154 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 | | -0.700213 | | 3 7 | 1 1 | 90 | | 0.700213 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.021984 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.022389 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.021984 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020271 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.762844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.762810 20.757126 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 -198.179471081221067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1095 % Double Excitation Contribution (+/-): 0.3000 % / 0.5904 % ||T1||/||T2|| : 10.5499 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 | | 0.694140 | | 3 7 | 1 1 | 90 | | 0.694140 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.021582 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.021582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018873 ******************************************************************************* -------------------------- 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= 1.105048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7110884317 19.3497005233 2 0.8851408559 24.0859079093 3 1.1041028380 30.0441665330 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.231193022599967 @@ 6 2 -198.057140598456442 @@ 6 3 -197.838178616304333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1901 % Double Excitation Contribution : 3.8099 % ||T1||/||T2|| : 5.0247 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 | | 0.970871 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.045122 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.049824 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.048736 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.041800 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.070747 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.052584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196153 Printed all double excitations greater than 0.039038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8036 % Double Excitation Contribution : 4.1964 % ||T1||/||T2|| : 4.7781 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 | | 0.960411 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.042505 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.073913 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.057486 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.047346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195759 Printed all double excitations greater than 0.040970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3208 % Double Excitation Contribution : 6.6792 % ||T1||/||T2|| : 3.7379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.913414 | | 5 2 | 2 1 | 23 | | -0.261058 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.085467 | | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.070736 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.104491 | | 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.053889 | | 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.057047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.193205 Printed all double excitations greater than 0.051688 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= 1.104103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.711087 19.349654 2 0.885139 24.085864 3 1.104102 30.044146 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 -197.838179384224702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1901 % Double Excitation Contribution : 3.8099 % ||T1||/||T2|| : 5.0247 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 | | 0.970871 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.045122 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.049824 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.048736 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.041800 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.070747 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.052584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196153 Printed all double excitations greater than 0.039038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8036 % Double Excitation Contribution : 4.1964 % ||T1||/||T2|| : 4.7781 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 | | 0.960411 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.042505 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.073913 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.057486 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.047346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195759 Printed all double excitations greater than 0.040970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3208 % Double Excitation Contribution : 6.6792 % ||T1||/||T2|| : 3.7379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.913414 | | 5 2 | 2 1 | 23 | | -0.261058 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.085467 | | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.070736 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.104491 | | 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.053889 | | 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.057047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.193205 Printed all double excitations greater than 0.051688 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= 0.885139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710818 19.342346 2 0.884894 24.079192 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= 0.884894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710818 19.342335 2 0.884894 24.079182 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.057387764199632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2286 % Double Excitation Contribution : 3.7714 % ||T1||/||T2|| : 5.0513 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 | | 0.971057 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.044986 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.049500 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.048408 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.041454 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.070141 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.052018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196192 Printed all double excitations greater than 0.038840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8503 % Double Excitation Contribution : 4.1497 % ||T1||/||T2|| : 4.8061 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 | | 0.960643 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.042396 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.073324 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.056910 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.047025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.195806 Printed all double excitations greater than 0.040741 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.710818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710636 19.337390 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.710636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710636 19.337383 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 -198.231645690481884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2561 % Double Excitation Contribution : 3.7439 % ||T1||/||T2|| : 5.0705 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 | | 0.971193 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.044885 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.049268 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.048177 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.041211 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.069710 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.051617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196220 Printed all double excitations greater than 0.038698 ******************************************************************************* -------------------------- 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= 1.065312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6929459580 18.8560187012 2 0.8759704917 23.8363696066 3 1.0645321629 28.9673936890 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.249335496288523 @@ 6 2 -198.066310962624158 @@ 6 3 -197.877749291422106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8643 % Double Excitation Contribution (+/-): 0.3127 % / 0.8230 % ||T1||/||T2|| : 9.3299 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 | | 0.986339 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.022657 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.026275 | | 5 5 2 5 | 2 7 1 2 | 23 74 | (-) 11515 | 0.021483 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.031211 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.026985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198861 Printed all double excitations greater than 0.021314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7714 % Double Excitation Contribution (+/-): 0.2993 % / 0.9292 % ||T1||/||T2|| : 8.9664 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 | | 0.975736 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.033886 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.023365 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.029321 | | 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.024506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0381 % Double Excitation Contribution (+/-): 0.4422 % / 1.5197 % ||T1||/||T2|| : 7.0690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.898419 | | 5 2 | 2 1 | 23 | | -0.354103 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.029496 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.043787 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.035118 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.048734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028013 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= 1.064532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692944 18.855958 2 0.875968 23.836308 3 1.064530 28.967344 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.877751122704097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8643 % Double Excitation Contribution (+/-): 0.3127 % / 0.8230 % ||T1||/||T2|| : 9.3299 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 | | 0.986339 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.022657 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.026275 | | 5 5 2 5 | 2 7 1 2 | 23 74 | (-) 11515 | 0.021483 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.031211 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.026985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198861 Printed all double excitations greater than 0.021314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7714 % Double Excitation Contribution (+/-): 0.2993 % / 0.9292 % ||T1||/||T2|| : 8.9664 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 | | 0.975737 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.033886 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.023365 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.029321 | | 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.024506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0381 % Double Excitation Contribution (+/-): 0.4422 % / 1.5197 % ||T1||/||T2|| : 7.0690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.898420 | | 5 2 | 2 1 | 23 | | -0.354103 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.029496 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.043787 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.035118 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.048734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028013 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= 0.875968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692688 18.849002 2 0.875728 23.829772 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= 0.875728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692687 18.848985 2 0.875727 23.829755 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.066554038463693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8742 % Double Excitation Contribution (+/-): 0.3100 % / 0.8158 % ||T1||/||T2|| : 9.3714 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 | | 0.986389 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.022599 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.026114 | | 5 5 2 5 | 2 7 1 2 | 23 74 | (-) 11515 | 0.021335 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.030967 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.026752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7833 % Double Excitation Contribution (+/-): 0.2964 % / 0.9203 % ||T1||/||T2|| : 9.0105 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 | | 0.975796 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.033633 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.023133 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.029081 | | 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.024365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022061 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.692687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692475 18.843205 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.692475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692475 18.843191 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.249806887348001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8830 % Double Excitation Contribution (+/-): 0.3076 % / 0.8094 % ||T1||/||T2|| : 9.4089 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 | | 0.986431 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.022546 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.025974 | | 5 5 2 5 | 2 7 1 2 | 23 74 | (-) 11515 | 0.021209 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.030744 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.026539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.021137 ******************************************************************************* -------------------------- 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= 1.105048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7110884317 19.3497005233 2 0.8851408559 24.0859079093 3 1.1041028380 30.0441665330 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.231193022599967 @@ 7 2 -198.057140598456442 @@ 7 3 -197.838178616304333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1901 % Double Excitation Contribution : 3.8099 % ||T1||/||T2|| : 5.0247 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 | | 0.970871 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.045122 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.049824 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.052584 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.070747 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.041800 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.048736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196153 Printed all double excitations greater than 0.039038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8036 % Double Excitation Contribution : 4.1964 % ||T1||/||T2|| : 4.7781 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 | | 0.960411 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.042505 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.057486 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.073913 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.047346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195759 Printed all double excitations greater than 0.040970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3208 % Double Excitation Contribution : 6.6792 % ||T1||/||T2|| : 3.7379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.913414 | | 5 3 | 2 1 | 26 | | -0.261058 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.085467 | | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.070736 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.104491 | | 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.053889 | | 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.057047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.193205 Printed all double excitations greater than 0.051688 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= 1.104103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.711087 19.349654 2 0.885139 24.085864 3 1.104102 30.044146 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 -197.838179384224702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1901 % Double Excitation Contribution : 3.8099 % ||T1||/||T2|| : 5.0247 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 | | 0.970871 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.045122 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.049824 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.052584 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.070747 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.041800 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.048736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196153 Printed all double excitations greater than 0.039038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8036 % Double Excitation Contribution : 4.1964 % ||T1||/||T2|| : 4.7781 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 | | 0.960411 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.042505 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.057486 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.073913 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.047346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195759 Printed all double excitations greater than 0.040970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3208 % Double Excitation Contribution : 6.6792 % ||T1||/||T2|| : 3.7379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.913414 | | 5 3 | 2 1 | 26 | | -0.261058 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.085467 | | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.070736 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.104491 | | 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.053889 | | 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.057047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.193205 Printed all double excitations greater than 0.051688 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= 0.885139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710818 19.342346 2 0.884894 24.079192 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= 0.884894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710818 19.342335 2 0.884894 24.079182 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.057387764199632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2286 % Double Excitation Contribution : 3.7714 % ||T1||/||T2|| : 5.0513 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 | | 0.971057 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.044986 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.049500 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.052018 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.070141 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.041454 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.048408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196192 Printed all double excitations greater than 0.038840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8503 % Double Excitation Contribution : 4.1497 % ||T1||/||T2|| : 4.8061 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 | | 0.960643 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.042396 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.056910 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.073324 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.047025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.195806 Printed all double excitations greater than 0.040741 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.710818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710636 19.337390 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.710636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710636 19.337383 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 -198.231645690481884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2561 % Double Excitation Contribution : 3.7439 % ||T1||/||T2|| : 5.0705 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 | | 0.971193 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.044885 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.049268 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.051617 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.069710 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.041211 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.048177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196220 Printed all double excitations greater than 0.038698 ******************************************************************************* -------------------------- 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= 1.065312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6929459580 18.8560187012 2 0.8759704917 23.8363696066 3 1.0645321629 28.9673936890 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.249335496288523 @@ 7 2 -198.066310962624158 @@ 7 3 -197.877749291422134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8643 % Double Excitation Contribution (+/-): 0.3127 % / 0.8230 % ||T1||/||T2|| : 9.3299 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 | | 0.986339 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.022657 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.026985 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.031211 | | 5 5 3 5 | 5 11 1 2 | 29 78 | (-) 14717 | 0.021483 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.026275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198861 Printed all double excitations greater than 0.021314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7714 % Double Excitation Contribution (+/-): 0.2993 % / 0.9292 % ||T1||/||T2|| : 8.9664 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 | | 0.975736 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.023365 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.029321 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.033886 | | 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.024506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0381 % Double Excitation Contribution (+/-): 0.4422 % / 1.5197 % ||T1||/||T2|| : 7.0690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.898419 | | 5 3 | 2 1 | 26 | | -0.354103 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.029496 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.043787 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.035118 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.048734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028013 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= 1.064532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692944 18.855958 2 0.875968 23.836308 3 1.064530 28.967344 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.877751122704126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8643 % Double Excitation Contribution (+/-): 0.3127 % / 0.8230 % ||T1||/||T2|| : 9.3299 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 | | 0.986339 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.022657 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.026985 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.031211 | | 5 5 3 5 | 5 11 1 2 | 29 78 | (-) 14717 | 0.021483 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.026275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198861 Printed all double excitations greater than 0.021314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7714 % Double Excitation Contribution (+/-): 0.2993 % / 0.9292 % ||T1||/||T2|| : 8.9664 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 | | 0.975737 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.023365 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.029321 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.033886 | | 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.024506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0381 % Double Excitation Contribution (+/-): 0.4422 % / 1.5197 % ||T1||/||T2|| : 7.0690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.898420 | | 5 3 | 2 1 | 26 | | -0.354103 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.029496 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.043787 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.035118 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.048734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028013 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= 0.875968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692688 18.849002 2 0.875728 23.829772 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= 0.875728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692687 18.848985 2 0.875727 23.829755 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.066554038463693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8742 % Double Excitation Contribution (+/-): 0.3100 % / 0.8158 % ||T1||/||T2|| : 9.3714 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 | | 0.986389 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.022599 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.026752 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.030967 | | 5 5 3 5 | 5 11 1 2 | 29 78 | (-) 14717 | 0.021335 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.026114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7833 % Double Excitation Contribution (+/-): 0.2964 % / 0.9203 % ||T1||/||T2|| : 9.0105 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 | | 0.975796 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.023133 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.029081 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.033633 | | 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.024365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022061 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.692687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692475 18.843205 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.692475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692475 18.843191 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.249806887348001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8830 % Double Excitation Contribution (+/-): 0.3076 % / 0.8094 % ||T1||/||T2|| : 9.4089 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 | | 0.986431 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.022546 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.026539 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.030744 | | 5 5 3 5 | 5 11 1 2 | 29 78 | (-) 14717 | 0.021209 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.025974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.021137 ******************************************************************************* -------------------------- 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= 1.507505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8142167958 22.1559660601 2 0.8163771721 22.2147528904 3 1.3696176573 37.2691922949 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.128064658559992 @@ 8 2 -198.125904282231431 @@ 8 3 -197.572663796989303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4431 % Double Excitation Contribution : 3.5569 % ||T1||/||T2|| : 5.2071 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 | | 0.692630 | | 3 6 | 1 1 | 30 | | 0.692630 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.038520 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.045730 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.038520 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.045730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196411 Printed all double excitations greater than 0.037720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6095 % Double Excitation Contribution : 3.3905 % ||T1||/||T2|| : 5.3380 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 | | -0.693003 | | 3 6 | 1 1 | 30 | | 0.693003 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.037413 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.045186 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.037413 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.045185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196580 Printed all double excitations greater than 0.036827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.2692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0550 % Double Excitation Contribution : 99.9450 % ||T1||/||T2|| : 0.0235 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 | | 0.015398 | | 3 6 | 1 1 | 30 | | 0.015398 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.612633 | | 1 8 6 6 | 4 2 1 1 | 56 53 | 7720 | 0.280697 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.612629 | | 4 5 6 6 | 1 5 1 1 | 53 56 | 12545 | 0.280696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.004691 Printed all double excitations greater than 0.199945 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= 1.369618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.814007 22.150251 2 0.816158 22.208784 3 1.376525 37.457147 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= 1.376525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.814020 22.150600 2 0.816171 22.209154 3 1.376193 37.448119 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= 1.376193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.814019 22.150583 2 0.816171 22.209136 3 1.376209 37.448553 Converged root to diff. -0.000016 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.566072400737738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1506 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 | | 0.692726 | | 3 6 | 1 1 | 30 | | 0.692726 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.038243 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.045443 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.038243 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.045443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196437 Printed all double excitations greater than 0.037581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6343 % Double Excitation Contribution : 3.3657 % ||T1||/||T2|| : 5.3583 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 | | -0.693094 | | 3 6 | 1 1 | 30 | | 0.693094 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.037135 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.044895 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.037135 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.044895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196606 Printed all double excitations greater than 0.036692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.4486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0551 % Double Excitation Contribution : 99.9449 % ||T1||/||T2|| : 0.0235 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 | | 0.015404 | | 3 6 | 1 1 | 30 | | 0.015404 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.610252 | | 1 8 6 6 | 4 2 1 1 | 56 53 | 7720 | 0.285056 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.610249 | | 4 5 6 6 | 1 5 1 1 | 53 56 | 12545 | 0.285055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.004696 Printed all double excitations greater than 0.199945 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= 0.816171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813370 22.132921 2 0.815494 22.190711 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= 0.815494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813369 22.132897 2 0.815493 22.190686 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 -198.126788724685184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5551 % Double Excitation Contribution : 3.4449 % ||T1||/||T2|| : 5.2942 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 | | 0.693043 | | 3 6 | 1 1 | 30 | | 0.693043 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.037343 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.044501 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.037343 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.044501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196525 Printed all double excitations greater than 0.037121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7161 % Double Excitation Contribution : 3.2839 % ||T1||/||T2|| : 5.4269 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 | | -0.693393 | | 3 6 | 1 1 | 30 | | 0.693393 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.043952 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.043952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196689 Printed all double excitations greater than 0.036243 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.813369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813366 22.132822 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.128915188071176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5551 % Double Excitation Contribution : 3.4449 % ||T1||/||T2|| : 5.2942 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 | | 0.693043 | | 3 6 | 1 1 | 30 | | 0.693043 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.037343 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.044501 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.037343 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.044501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196525 Printed all double excitations greater than 0.037121 ******************************************************************************* -------------------------- 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= 1.494540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7953851264 21.6435302703 2 0.8177623986 22.2524468210 3 1.3073769313 35.5755359857 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.146896327902994 @@ 8 2 -198.124519055728086 @@ 8 3 -197.634904523007151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9380 % Double Excitation Contribution (+/-): 0.2735 % / 0.7885 % ||T1||/||T2|| : 9.6521 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 | | 0.700079 | | 3 6 | 1 1 | 30 | | 0.700079 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.022030 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.022030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8233 % Double Excitation Contribution (+/-): 0.3101 % / 0.8666 % ||T1||/||T2|| : 9.1641 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 | | -0.700897 | | 3 6 | 1 1 | 30 | | 0.700892 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.022425 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.022425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0443 % Double Excitation Contribution (+/-): 25.6431 % / 74.3126 % ||T1||/||T2|| : 0.0210 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 | | 0.013571 | | 2 7 | 3 1 | 39 | | -0.004613 | | 3 6 | 1 1 | 30 | | -0.013571 | | 3 6 | 3 1 | 32 | | 0.004613 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.433444 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.523083 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.218464 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.255771 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.523081 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.255775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.004208 Printed all double excitations greater than 0.199956 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= 1.307377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.795079 21.635202 2 0.817473 22.244584 3 1.317152 35.841526 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= 1.317152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.795107 21.635959 2 0.817502 22.245357 3 1.316670 35.828409 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= 1.316670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.795105 21.635921 2 0.817500 22.245319 3 1.316694 35.829057 Converged root to diff. -0.000024 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.625587797885657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9487 % Double Excitation Contribution (+/-): 0.2707 % / 0.7806 % ||T1||/||T2|| : 9.7015 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 | | 0.700121 | | 3 6 | 1 1 | 30 | | 0.700121 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.021838 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.021838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8360 % Double Excitation Contribution (+/-): 0.3065 % / 0.8575 % ||T1||/||T2|| : 9.2147 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 | | -0.700943 | | 3 6 | 1 1 | 30 | | 0.700942 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.022226 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.022226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.8291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0453 % Double Excitation Contribution (+/-): 25.4178 % / 74.5368 % ||T1||/||T2|| : 0.0213 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 | | 0.013674 | | 2 7 | 3 1 | 39 | | -0.004651 | | 3 6 | 1 1 | 30 | | -0.013674 | | 3 6 | 3 1 | 32 | | 0.004651 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.428448 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.521055 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.222304 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.261033 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.521054 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.261033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.004259 Printed all double excitations greater than 0.199955 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= 0.817500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.794469 21.618597 2 0.816902 22.229032 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= 0.816902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.794468 21.618562 2 0.816901 22.228997 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 -198.125380837488990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9718 % Double Excitation Contribution (+/-): 0.2648 % / 0.7634 % ||T1||/||T2|| : 9.8111 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 | | 0.700209 | | 3 6 | 1 1 | 30 | | 0.700209 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.021428 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.021428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8635 % Double Excitation Contribution (+/-): 0.2987 % / 0.8379 % ||T1||/||T2|| : 9.3267 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 | | -0.701045 | | 3 6 | 1 1 | 30 | | 0.701045 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.021797 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.021797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021322 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.794468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.794446 21.617962 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 -198.147835935275566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9727 % Double Excitation Contribution (+/-): 0.2646 % / 0.7628 % ||T1||/||T2|| : 9.8152 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 | | 0.700213 | | 3 6 | 1 1 | 30 | | 0.700213 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.021417 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.021417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020272 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.4102714617 Total MP2 energy: -198.9247470283 Total CC2 energy: -198.9269901923 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0149722 | 27.61880 | 222760.655 | 97.64 | | ^1Ag | 2 | 1.1012769 | 29.96727 | 241702.335 | 96.84 | | ^1Ag | 3 | 1.2060630 | 32.81864 | 264700.230 | 97.08 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9466951 | 25.76088 | 207775.557 | 99.34 | | ^3Ag | 2 | 0.9875858 | 26.87358 | 216750.032 | 99.17 | | ^3Ag | 3 | 1.1486984 | 31.25767 | 252110.155 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6148723 | 16.73153 | 134948.869 | 97.21 | | ^1B3u | 2 | 0.9418028 | 25.62776 | 206701.821 | 97.37 | | ^1B3u | 3 | 1.2065456 | 32.83177 | 264806.140 | 95.82 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5703970 | 15.52129 | 125187.675 | 99.10 | | ^3B3u | 2 | 0.8987313 | 24.45572 | 197248.715 | 99.10 | | ^3B3u | 3 | 1.1713892 | 31.87512 | 257090.206 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6148723 | 16.73153 | 134948.869 | 97.21 | | ^1B2u | 2 | 0.9418028 | 25.62776 | 206701.821 | 97.37 | | ^1B2u | 3 | 1.2065456 | 32.83177 | 264806.140 | 95.82 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5703970 | 15.52129 | 125187.675 | 99.10 | | ^3B2u | 2 | 0.8987313 | 24.45572 | 197248.715 | 99.10 | | ^3B2u | 3 | 1.1713892 | 31.87512 | 257090.206 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0110689 | 27.51259 | 221903.983 | 97.44 | | ^1B1g | 2 | 1.0149724 | 27.61881 | 222760.702 | 97.27 | | ^1B1g | 3 | 1.3007835 | 35.39612 | 285488.981 | 95.87 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9875856 | 26.87357 | 216749.984 | 99.17 | | ^3B1g | 2 | 1.0120907 | 27.54039 | 222128.233 | 99.07 | | ^3B1g | 3 | 1.2875893 | 35.03709 | 282593.179 | 98.55 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8103696 | 22.05128 | 177855.563 | 97.35 | | ^1B1u | 2 | 0.8538528 | 23.23452 | 187399.020 | 96.99 | | ^1B1u | 3 | 1.0747254 | 29.24477 | 235874.955 | 96.92 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7598574 | 20.67677 | 166769.417 | 99.23 | | ^3B1u | 2 | 0.7909610 | 21.52314 | 173595.877 | 99.13 | | ^3B1u | 3 | 1.0187908 | 27.72271 | 223598.724 | 99.11 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7072571 | 19.24544 | 155224.988 | 97.13 | | ^1B2g | 2 | 0.8821101 | 24.00344 | 193600.780 | 96.96 | | ^1B2g | 3 | 1.1029534 | 30.01289 | 242070.282 | 95.99 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6885238 | 18.73568 | 151113.498 | 99.06 | | ^3B2g | 2 | 0.8725346 | 23.74287 | 191499.203 | 99.02 | | ^3B2g | 3 | 1.0641149 | 28.95604 | 233546.232 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7072571 | 19.24544 | 155224.988 | 97.13 | | ^1B3g | 2 | 0.8821101 | 24.00344 | 193600.780 | 96.96 | | ^1B3g | 3 | 1.1029534 | 30.01289 | 242070.282 | 95.99 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6885238 | 18.73568 | 151113.498 | 99.06 | | ^3B3g | 2 | 0.8725346 | 23.74287 | 191499.203 | 99.02 | | ^3B3g | 3 | 1.0641149 | 28.95604 | 233546.232 | 98.69 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8103694 | 22.05127 | 177855.526 | 97.35 | | ^1Au | 2 | 0.8123097 | 22.10407 | 178281.360 | 97.43 | | ^1Au | 3 | 1.5055411 | 40.96786 | 330428.064 | 95.82 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7909634 | 21.52321 | 173596.400 | 99.13 | | ^3Au | 2 | 0.8137760 | 22.14397 | 178603.188 | 99.06 | | ^3Au | 3 | 1.4923191 | 40.60807 | 327526.176 | 98.53 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.9120179557 2 ^1Ag -197.8257133136 3 ^1Ag -197.7209271918 1 ^3Ag -197.9802950907 2 ^3Ag -197.9394043729 3 ^3Ag -197.7782917943 1 ^1B3u -198.3121178979 2 ^1B3u -197.9851873899 3 ^1B3u -197.7204446288 1 ^3B3u -198.3565931722 2 ^3B3u -198.0282589087 3 ^3B3u -197.7556010119 1 ^1B2u -198.3121178979 2 ^1B2u -197.9851873899 3 ^1B2u -197.7204446288 1 ^3B2u -198.3565931722 2 ^3B2u -198.0282589087 3 ^3B2u -197.7556010119 1 ^1B1g -197.9159212429 2 ^1B1g -197.9120177455 3 ^1B1g -197.6262066725 1 ^3B1g -197.9394045915 2 ^3B1g -197.9148994821 3 ^3B1g -197.6394009176 1 ^1B1u -198.1166206144 2 ^1B1u -198.0731374220 3 ^1B1u -197.8522648105 1 ^3B1u -198.1671328097 2 ^3B1u -198.1360291701 3 ^3B1u -197.9081994347 1 ^1B2g -198.2197330991 2 ^1B2g -198.0448801240 3 ^1B2g -197.8240368207 1 ^3B2g -198.2384664297 2 ^3B2g -198.0544556155 3 ^3B2g -197.8628752535 1 ^1B3g -198.2197330991 2 ^1B3g -198.0448801240 3 ^1B3g -197.8240368207 1 ^3B3g -198.2384664297 2 ^3B3g -198.0544556155 3 ^3B3g -197.8628752535 1 ^1Au -198.1166207817 2 ^1Au -198.1146805394 3 ^1Au -197.4214491409 1 ^3Au -198.1360267873 2 ^3Au -198.1132141842 3 ^3Au -197.4346711180 Total SCF energy: -198.4102714617 Total RSTAR energy: -198.9269901923 Total CCSD energy: -198.9314551793 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0153678 | 27.62956 | 222847.473 | 97.32 | | ^1Ag | 2 | 1.1070903 | 30.12546 | 242978.243 | 96.58 | | ^1Ag | 3 | 1.2081244 | 32.87474 | 265152.654 | 96.83 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9466602 | 25.75993 | 207767.886 | 99.36 | | ^3Ag | 2 | 0.9886471 | 26.90245 | 216982.947 | 99.19 | | ^3Ag | 3 | 1.1490835 | 31.26815 | 252194.670 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6190024 | 16.84391 | 135855.330 | 97.11 | | ^1B3u | 2 | 0.9416415 | 25.62337 | 206666.416 | 96.93 | | ^1B3u | 3 | 1.2087034 | 32.89049 | 265279.726 | 95.32 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5728721 | 15.58864 | 125730.887 | 99.12 | | ^3B3u | 2 | 0.8974418 | 24.42063 | 196965.715 | 99.02 | | ^3B3u | 3 | 1.1716998 | 31.88357 | 257158.382 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6190024 | 16.84391 | 135855.330 | 97.11 | | ^1B2u | 2 | 0.9416415 | 25.62337 | 206666.416 | 96.93 | | ^1B2u | 3 | 1.2087034 | 32.89049 | 265279.726 | 95.32 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5728721 | 15.58864 | 125730.887 | 99.12 | | ^3B2u | 2 | 0.8974418 | 24.42063 | 196965.715 | 99.02 | | ^3B2u | 3 | 1.1716998 | 31.88357 | 257158.382 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0124002 | 27.54881 | 222196.164 | 97.24 | | ^1B1g | 2 | 1.0153678 | 27.62956 | 222847.482 | 96.87 | | ^1B1g | 3 | 1.3024540 | 35.44158 | 285855.613 | 95.10 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9886469 | 26.90245 | 216982.918 | 99.19 | | ^3B1g | 2 | 1.0123935 | 27.54863 | 222194.682 | 99.05 | | ^3B1g | 3 | 1.2913626 | 35.13976 | 283421.319 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8117550 | 22.08898 | 178159.618 | 97.10 | | ^1B1u | 2 | 0.8592429 | 23.38119 | 188582.023 | 96.86 | | ^1B1u | 3 | 1.0782077 | 29.33952 | 236639.238 | 96.68 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7602652 | 20.68787 | 166858.924 | 99.25 | | ^3B1u | 2 | 0.7924654 | 21.56408 | 173926.042 | 99.14 | | ^3B1u | 3 | 1.0188244 | 27.72362 | 223606.104 | 99.11 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7093742 | 19.30305 | 155689.640 | 96.88 | | ^1B2g | 2 | 0.8834424 | 24.03969 | 193893.187 | 96.62 | | ^1B2g | 3 | 1.1050478 | 30.06988 | 242529.962 | 95.19 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6906488 | 18.79351 | 151579.898 | 99.07 | | ^3B2g | 2 | 0.8735498 | 23.77050 | 191722.015 | 99.01 | | ^3B2g | 3 | 1.0653116 | 28.98860 | 233808.875 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7093742 | 19.30305 | 155689.640 | 96.88 | | ^1B3g | 2 | 0.8834424 | 24.03969 | 193893.187 | 96.62 | | ^1B3g | 3 | 1.1050478 | 30.06988 | 242529.962 | 95.19 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6906488 | 18.79351 | 151579.898 | 99.07 | | ^3B3g | 2 | 0.8735498 | 23.77050 | 191722.015 | 99.01 | | ^3B3g | 3 | 1.0653116 | 28.98860 | 233808.875 | 98.58 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8117550 | 22.08898 | 178159.623 | 97.10 | | ^1Au | 2 | 0.8137954 | 22.14450 | 178607.435 | 97.24 | | ^1Au | 3 | 1.5075053 | 41.02131 | 330859.160 | 95.20 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7924660 | 21.56410 | 173926.175 | 99.14 | | ^3Au | 2 | 0.8150994 | 22.17998 | 178893.639 | 99.06 | | ^3Au | 3 | 1.4945402 | 40.66851 | 328013.651 | 98.45 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.9160873722 2 ^1Ag -197.8243648352 3 ^1Ag -197.7233307828 1 ^3Ag -197.9847950262 2 ^3Ag -197.9428081213 3 ^3Ag -197.7823717018 1 ^1B3u -198.3124527445 2 ^1B3u -197.9898136925 3 ^1B3u -197.7227518004 1 ^3B3u -198.3585830991 2 ^3B3u -198.0340133410 3 ^3B3u -197.7597553688 1 ^1B2u -198.3124527445 2 ^1B2u -197.9898136925 3 ^1B2u -197.7227518004 1 ^3B2u -198.3585830991 2 ^3B2u -198.0340133410 3 ^3B2u -197.7597553688 1 ^1B1g -197.9190549569 2 ^1B1g -197.9160873313 3 ^1B1g -197.6290011601 1 ^3B1g -197.9428082503 2 ^3B1g -197.9190617079 3 ^3B1g -197.6400926217 1 ^1B1u -198.1197002244 2 ^1B1u -198.0722122522 3 ^1B1u -197.8532474688 1 ^3B1u -198.1711899754 2 ^3B1u -198.1389898165 3 ^3B1u -197.9126307950 1 ^1B2g -198.2220809785 2 ^1B2g -198.0480128061 3 ^1B2g -197.8264073553 1 ^3B2g -198.2408063392 2 ^3B2g -198.0579053961 3 ^3B2g -197.8661435514 1 ^1B3g -198.2220809785 2 ^1B3g -198.0480128061 3 ^1B3g -197.8264073553 1 ^3B3g -198.2408063392 2 ^3B3g -198.0579053961 3 ^3B3g -197.8661435514 1 ^1Au -198.1197001992 2 ^1Au -198.1176598214 3 ^1Au -197.4239499103 1 ^3Au -198.1389892096 2 ^3Au -198.1163557775 3 ^3Au -197.4369150044 Total SCF energy: -198.4102714617 Total RSTAR energy: -198.9314551793 Total CC3 energy: -198.9422814543 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0166179 | 27.66358 | 223121.829 | 96.73 | | ^1Ag | 2 | 1.1072670 | 30.13027 | 243017.007 | 95.37 | | ^1Ag | 3 | 1.2080395 | 32.87243 | 265134.023 | 96.05 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9493800 | 25.83394 | 208364.815 | 99.25 | | ^3Ag | 2 | 0.9906853 | 26.95792 | 217430.283 | 99.04 | | ^3Ag | 3 | 1.1500929 | 31.29562 | 252416.210 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6204239 | 16.88259 | 136167.304 | 96.58 | | ^1B3u | 2 | 0.9407876 | 25.60013 | 206479.000 | 96.25 | | ^1B3u | 3 | 1.2082203 | 32.87735 | 265173.701 | 93.72 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5745255 | 15.63364 | 126093.778 | 98.96 | | ^3B3u | 2 | 0.8968877 | 24.40556 | 196844.099 | 98.79 | | ^3B3u | 3 | 1.1713927 | 31.87522 | 257090.980 | 98.01 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6204239 | 16.88259 | 136167.304 | 96.58 | | ^1B2u | 2 | 0.9407876 | 25.60013 | 206479.000 | 96.25 | | ^1B2u | 3 | 1.2082203 | 32.87735 | 265173.701 | 93.72 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5745255 | 15.63364 | 126093.778 | 98.96 | | ^3B2u | 2 | 0.8968877 | 24.40556 | 196844.099 | 98.79 | | ^3B2u | 3 | 1.1713927 | 31.87522 | 257090.980 | 98.01 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0141756 | 27.59712 | 222585.804 | 96.73 | | ^1B1g | 2 | 1.0166165 | 27.66354 | 223121.535 | 96.16 | | ^1B1g | 3 | 1.2882427 | 35.05487 | 282736.595 | 4.53 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9906881 | 26.95799 | 217430.899 | 99.04 | | ^3B1g | 2 | 1.0139944 | 27.59219 | 222546.046 | 98.81 | | ^3B1g | 3 | 1.2422287 | 33.80276 | 272637.690 | 2.10 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8133661 | 22.13282 | 178513.224 | 96.56 | | ^1B1u | 2 | 0.8609085 | 23.42651 | 188947.563 | 96.21 | | ^1B1u | 3 | 1.0790064 | 29.36126 | 236814.526 | 95.92 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7628104 | 20.75713 | 167417.524 | 99.11 | | ^3B1u | 2 | 0.7944432 | 21.61790 | 174360.119 | 98.97 | | ^3B1u | 3 | 1.0201463 | 27.75959 | 223896.233 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7106358 | 19.33738 | 155966.521 | 96.26 | | ^1B2g | 2 | 0.8848937 | 24.07918 | 194211.715 | 95.85 | | ^1B2g | 3 | 1.1041021 | 30.04415 | 242322.393 | 93.32 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6924746 | 18.84319 | 151980.599 | 98.88 | | ^3B2g | 2 | 0.8757274 | 23.82976 | 192199.950 | 98.78 | | ^3B2g | 3 | 1.0645303 | 28.96734 | 233637.400 | 98.04 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7106358 | 19.33738 | 155966.521 | 96.26 | | ^1B3g | 2 | 0.8848937 | 24.07918 | 194211.715 | 95.85 | | ^1B3g | 3 | 1.1041021 | 30.04415 | 242322.393 | 93.32 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6924746 | 18.84319 | 151980.599 | 98.88 | | ^3B3g | 2 | 0.8757274 | 23.82976 | 192199.950 | 98.78 | | ^3B3g | 3 | 1.0645303 | 28.96734 | 233637.400 | 98.04 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8133663 | 22.13282 | 178513.260 | 96.56 | | ^1Au | 2 | 0.8154927 | 22.19069 | 178979.965 | 96.72 | | ^1Au | 3 | 1.3762091 | 37.44855 | 302042.972 | 0.06 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7944455 | 21.61796 | 174360.636 | 98.97 | | ^3Au | 2 | 0.8169006 | 22.22900 | 179288.960 | 98.86 | | ^3Au | 3 | 1.3166937 | 35.82906 | 288980.852 | 0.05 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.9256635884 2 ^1Ag -197.8350144862 3 ^1Ag -197.7342419473 1 ^3Ag -197.9929014957 2 ^3Ag -197.9515961837 3 ^3Ag -197.7921885700 1 ^1B3u -198.3218575632 2 ^1B3u -198.0014938974 3 ^1B3u -197.7340611601 1 ^3B3u -198.3677559210 2 ^3B3u -198.0453937383 3 ^3B3u -197.7708887493 1 ^1B2u -198.3218575632 2 ^1B2u -198.0014938974 3 ^1B2u -197.7340611601 1 ^3B2u -198.3677559210 2 ^3B2u -198.0453937383 3 ^3B2u -197.7708887493 1 ^1B1g -197.9281058993 2 ^1B1g -197.9256649300 3 ^1B1g -197.6540387276 1 ^3B1g -197.9515933769 2 ^3B1g -197.9282870509 3 ^3B1g -197.7000527260 1 ^1B1u -198.1289153515 2 ^1B1u -198.0813730020 3 ^1B1u -197.8632750705 1 ^3B1u -198.1794710812 2 ^3B1u -198.1478382890 3 ^3B1u -197.9221351451 1 ^1B2g -198.2316456905 2 ^1B2g -198.0573877642 3 ^1B2g -197.8381793842 1 ^3B2g -198.2498068873 2 ^3B2g -198.0665540385 3 ^3B2g -197.8777511227 1 ^1B3g -198.2316456905 2 ^1B3g -198.0573877642 3 ^1B3g -197.8381793842 1 ^3B3g -198.2498068873 2 ^3B3g -198.0665540385 3 ^3B3g -197.8777511227 1 ^1Au -198.1289151881 2 ^1Au -198.1267887247 3 ^1Au -197.5660724007 1 ^3Au -198.1478359353 2 ^3Au -198.1253808375 3 ^3Au -197.6255877979 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 21654.435 4385.807 Date and time (Linux) : Wed Oct 9 11:21:04 2019 Host name : nazare090.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 hours 0 minutes 55 seconds Total wall time used in DALTON: 1 hour 13 minutes 6 seconds Date and time (Linux) : Wed Oct 9 11:21:04 2019 Host name : nazare090.cluster